! Reduced Model for small methyl esters from methyl formate to methyl pentanoate
! Mai 2012
!
! A Comparative Study of the Chemical Kinetic Characteristics of Small Methyl Esters in Diffusion Flame Extinction
!
! Pascal Diévart, Sang Hee Won, Jing Gong, Stephen Dooley, and Yiguang Ju
!
! Princeton University, Department of Mechanical and Aerospace Engineering
!
! Accepted for Presentation at the 34th International Symposium on Combustion
! Model derived from the Diévart et al's Methyl Decanoate oxidation model
! Reactions of Methyl Hexanoate, Methyl Pentanoate and Methyl Propanoate have been added
! Initial H2/O2 subset substituted by the updated H2/O2 model of Burke et al. (IJCK, 2011)
!
! Pressure dependence of Unimolecular Fuel Decomposition Reactions of Methyl Ethanoate,
! Methyl Propanoate, Methyl Pentanaote, and Methyl Hexanoate has been introduced
!****************************************************************************************!
! CHEMISTRY INPUT FILE !
!****************************************************************************************!
ELEMENTS
C H N O AR HE
END
SPECIES
! C0 species
H H2 O O2 OH
H2O N2 HO2 H2O2 AR
HE
! C1 species
CO CO2 CH2O HCO HO2CHO
O2CHO HOCHO OCHO HOCH2O2H HOCH2O2
OCH2O2H HOCH2O CH3OH CH2OH CH3O
CH3O2H CH3O2 CH4 CH3 CH2
CH2(S) C CH CH2O2H
! C2 SPECIES
C2H6 C2H5 C2H4 C2H3 C2H2
C2H CH3CHO CH3CO CH2CHO CH2CO
HCCO HCCOH CH3CO3H CH3CO3 CH3CO2
C2H5OH C2H5O PC2H4OH SC2H4OH O2C2H4OH
C2H5O2H C2H5O2 C2H4O2H C2H4O1-2 C2H3O1-2
CH3COCH3 CH3COCH2 CH3COCH2O2 CH3COCH2O2H CH3COCH2O
C2H3CHO C2H3CO C2H5CHO C2H5CO CH3OCH3
CH3OCH2 CH3OCH2O2 CH2OCH2O2H CH3OCH2O2H CH3OCH2O
O2CH2OCH2O2H HO2CH2OCHO C2H3OOH
! C3 SPECIES
C3H8 IC3H7 NC3H7 C3H6 C3H5-A
C3H5-S C3H5-T C3H4-P C3H4-A C3H3
C3H2 C3H5O C3H6OOH1-2 C3H6OOH1-3 C3H6OOH2-1
C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3H6OOH2-2 NC3H7O2H
IC3H7O2H NC3H7O2 IC3H7O2 NC3H7O IC3H7O
C3H6O1-2 C3H6O1-3 C3KET12 C3KET13 C3KET21
C3H51-2,3OOH C3H52-1,3OOH C3H6OH HOC3H6O2 CH3CHCO
AC3H5OOH CH2CH2CHO C3H5OH
! C4 SPECIES
C4H10 C4H8-1
C4H8-2 PC4H9 SC4H9 C4H71-1 C4H71-2
C4H71-3 C4H71-4 C4H72-2 C4H6 PC4H9O2H
SC4H9O2H PC4H9O2 SC4H9O2 PC4H9O SC4H9O
C4H7O C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3
PC4H8OH SC4H8OH C4H8OH-1O2 C4H8OH-2O2 C4H8OOH1-1
C4H8OOH1-2 C4H8OOH1-3 C4H8OOH1-4 C4H8OOH2-1 C4H8OOH2-2
C4H8OOH2-3 C4H8OOH2-4 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2
C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 NC4KET12 NC4KET13
NC4KET14 NC4KET21 NC4KET23 NC4KET24 C2H5COCH3
C2H5COCH2 CH2CH2COCH3 CH3CHCOCH3 C2H3COCH3 CH3CHOOCOCH3
CH2CHOOHCOCH3 NC3H7CHO NC3H7CO C3H6CHO-1 C3H6CHO-2
C3H6CHO-3 C2H5CHCO SC3H5CHO SC3H5CO
AC3H5CHO AC3H5CO C2H3CHCHO
IC4H10 IC4H9 TC4H9 IC4H8 IC4H7
TC4H9O2 IC4H9O2 TC4H8O2H-I IC4H8O2H-I IC4H8O2H-T
IC4H8O CC4H8O IC4H9O TC4H9O IC4H9O2H
TC4H9O2H IC4H7O IC4H8OH IO2C4H8OH IC3H7CHO
TC3H6CHO IC3H7CO IC3H6CHO TC4H8OOH-IO2 IC4H8OOH-IO2
IC4H8OOH-TO2 IC4KETII IC4KETIT IC4H7OH IC4H6OH
IC3H5CHO IC3H5CO TC3H6OCHO IC3H6CO IC4H7OOH
TC3H6OHCHO TC3H6OH IC3H5OH TC3H6O2CHO TC3H6O2HCO
IC3H5O2HCHO CH2CCH2OH TC4H8CHO O2C4H8CHO O2HC4H8CO
TIC4H7Q2-I IIC4H7Q2-T IIC4H7Q2-I
! C5 SPECIES
NC5H12 C5H11-1 C5H11-2 C5H11-3 C5H10-1
C5H10-2 C5H81-3 C5H91-3 C5H91-4 C5H91-5
C5H92-4 C5H92-5 C5H9O1-3 C5H9O2-4
C5H10OH-1 C5H10OH-2 O2C5H10OH-1 O2C5H10OH-2
C5H81-4
! Low T
C5H11O2H-1
C5H11O2H-2 C5H11O2H-3 C5H11O2-1 C5H11O2-2 C5H11O2-3
C5H11O-1 C5H11O-2 C5H11O-3 C5H10OOH1-2 C5H10OOH1-3
C5H10OOH1-4 C5H10OOH1-5 C5H10OOH2-1 C5H10OOH2-3 C5H10OOH2-4
C5H10OOH2-5 C5H10OOH3-2 C5H10OOH3-1 C5H10O1-2 C5H10O1-3
C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2
C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2
C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 NC5KET12
NC5KET13 NC5KET14 NC5KET15 NC5KET21 NC5KET23
NC5KET24 NC5KET25 NC5KET31 NC5KET32
NC3H7COCH3 NC3H7COCH2 C3H6COCH3-1 C3H6COCH3-2 C3H6COCH3-3
C2H5COC2H5 C2H5COC2H4P C2H5COC2H4S C2H5COC2H3 PC2H4COC2H3
SC2H4COC2H3 NC4H9CHO NC4H9CO C4H8CHO-1 C4H8CHO-2
C4H8CHO-3 C4H8CHO-4
! C6 SPECIES
NC6H14
C6H13-1 C6H13-2 C6H13-3 C6H12-1 C6H12-2
C6H12-3 C6H111-3 C6H111-4 C6H111-5 C6H111-6
C6H112-4 C6H112-5 C6H112-6 C6H113-1
! Low T
C6H11O1-3
C6H11O2-4 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5
C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12O3-4 C6H13O2H-1
C6H13O2H-2 C6H13O2H-3 C6H13O2-1 C6H13O2-2 C6H13O2-3
C6H12OOH1-2 C6H12OOH1-3 C6H12OOH1-4 C6H12OOH1-5 C6H12OOH2-1
C6H12OOH2-3 C6H12OOH2-4 C6H12OOH2-5 C6H12OOH2-6 C6H12OOH3-1
C6H12OOH3-2 C6H12OOH3-4 C6H12OOH3-5 C6H12OOH3-6 C6H12OOH1-2O2
C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-3O2
C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH2-6O2 C6H12OOH3-1O2 C6H12OOH3-2O2
C6H12OOH3-4O2 C6H12OOH3-5O2 C6H12OOH3-6O2 NC6KET12 NC6KET13
NC6KET14 NC6KET15 NC6KET21 NC6KET23 NC6KET24
NC6KET25 NC6KET26 NC6KET31 NC6KET32 NC6KET34
NC6KET35 NC6KET36 C6H13O-1 C6H13O-2 C6H13O-3
C6H12OH-1 C6H12OH-2 C6H12OH-3 O2C6H12OH-1 O2C6H12OH-2
O2C6H12OH-3
! C7 SPECIES
NC7H16 C7H15-1 C7H15-2 C7H15-3
C7H15-4 C7H14-1 C7H14-2 C7H14-3 C7H131-3
C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4
C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5
C7H133-6 C7H133-7
! Low T
C7H13O1-3 C7H13O2-4 C7H13O3-5
C7H15O2-1 C7H15O2-2 C7H15O2-3 C7H15O2-4 C7H15O2H-1
C7H15O2H-2 C7H15O2H-3 C7H15O2H-4 C7H15O-1 C7H15O-2
C7H15O-3 C7H15O-4 C7H14OOH1-2 C7H14OOH1-3 C7H14OOH1-4
C7H14OOH1-5 C7H14OOH2-1 C7H14OOH2-3 C7H14OOH2-4 C7H14OOH2-5
C7H14OOH2-6 C7H14OOH3-1 C7H14OOH3-2 C7H14OOH3-4 C7H14OOH3-5
C7H14OOH3-6 C7H14OOH3-7 C7H14OOH4-1 C7H14OOH4-2 C7H14OOH4-3
C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2
C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2
C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2
C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H14O1-2 C7H14O1-3
C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5
C7H14O2-6 C7H14O3-4 C7H14O3-5 NC7KET12 NC7KET13
NC7KET14 NC7KET15 NC7KET21 NC7KET23 NC7KET24
NC7KET25 NC7KET26 NC7KET31 NC7KET32 NC7KET34
NC7KET35 NC7KET36 NC7KET37 NC7KET41 NC7KET42
NC7KET43 C7H14OH-1 C7H14OH-2 C7H14OH-3 O2C7H14OH-1
O2C7H14OH-2 O2C7H14OH-3 NC5H11CHO NC5H11CO C5H10CHO-1
C5H10CHO-2 C5H10CHO-3 C5H10CHO-4 C5H10CHO-5 C4H7CHO1-4
C4H7CO1-4 C4H6CHO1-43 C4H6CHO1-44 NC4H9COCH3 NC4H9COCH2
C4H8COCH3-1 C4H8COCH3-2 C4H8COCH3-3 C4H8COCH3-4 C4H7OOH1-4
C4H7O1-4 C5H9OOH1-4 C5H9O1-4 C5H9OOH1-5 C5H9O1-5
C6H11OOH1-4 C6H11O1-4 C6H11OOH1-5 C6H11O1-5 C5H91-1
C4H7CHO1-1 C4H7CO1-1 C4H6CHO1-14 C4H6CHO1-13 NC3H7COC2H5
C3H6COC2H5-1 C3H6COC2H5-2 C3H6COC2H5-3 NC3H7COC2H4P NC3H7COC2H4S
CHCHCHO
C6H101-3 C6H101-4 C6H101-5 C6H102-4 ETES1
MVOX VTHF EDHF ETC6 KES1
C6H111O2H-3 C6H111O2H-4 C6H111O2H-5 C6H111O2H-6 C6H112O2H-4
C6H112O2H-5 C6H112O2H-6 C6H113O2H-2
C6H113O2H-1 NC6D1KET34 NC6D1KET35 NC6D1KET36 NC6D1KET43
NC6D1KET45 NC6D1KET46 NC6D1KET53 NC6D1KET54 NC6D1KET56
NC6D1KET63 NC6D1KET64 NC6D1KET65 NC6D2KET45 NC6D2KET46
NC6D2KET54 NC6D2KET56 NC6D2KET64 NC6D2KET65 NC6D3KET12
NC6D3KET21 C6H112O2-1 C6H111O2-3 C6H111O2-4 C6H111O2-5
C6H111O2-6 C6H112O2-4 C6H112O2-5 C6H112O2-6 C6H113O2-1
C6H113O2-2 C6H101OOH3-4 C6H101OOH3-5 C6H101OOH3-6 C6H101OOH4-3
C6H101OOH4-5 C6H101OOH4-6 C6H101OOH5-3 C6H101OOH5-4 C6H101OOH5-6
C6H101OOH6-3 C6H101OOH6-4 C6H101OOH6-5 C6H101OOH3-4O2 C6H101OOH3-5O2
C6H101OOH3-6O2 C6H101OOH4-3O2 C6H101OOH4-5O2 C6H101OOH4-6O2 C6H101OOH5-3O2
C6H101OOH5-4O2 C6H101OOH5-6O2 C6H101OOH6-3O2 C6H101OOH6-4O2 C6H101OOH6-5O2
C6H102OOH5-4 C6H103OOH1-2 C6H102OOH4-5 C6H102OOH4-6 C6H102OOH5-6
C6H102OOH6-4 C6H102OOH6-5 C6H103OOH2-1 C6H102OOH4-5O2
C6H102OOH4-6O2 C6H102OOH5-4O2 C6H102OOH5-6O2 C6H102OOH6-4O2 C6H102OOH6-5O2
C6H103OOH2-1O2 C6H103OOH1-2O2 C2H3COC3H7
! METHYLHEXANOATE
MH MH6J MH5J MH4J MH3J MH2J MHMJ
HAOJ
MH5D MH5D2J MH5D4J MH4D MH4D2J MH3D MH3D2J
MH4D3J MH2D
MH6*O MH6J*O MH3D5D
! METHYLPENTANOATE
MF MF5J MF4J MF3J MF2J MFMJ
FAOJ MF4D MF4D2J MF4D3J MF3D MF3D2J
MF2D
MF5*O MF5J*O MF2D4D
CH3CHCHCHCO
! METHYLBUTANOATE SPECIES
MB MB2J MB3J MB4J MBMJ
MB2D MB3D C5H7O2
MB2O MB3O MB4O MBMO
MB4*O MBM*O MB4J*O MBMJ*O
MB2OH3J MB3OH4J MB2OH3OO MB3OH4OO
BAOJ BA4J
! METHYLPROPANOATE SPECIES
MP MP3J MP2J MPMJ
MP2D MP2D3J MP2D2J MP2DMJ
MP2OH3J MP2OH3OO
MP3*O MP3J*O
! METHYLACETATE SPECIES
ME ME2J MEMJ
ME2*O ME2J*O
! FORMIC ACID SPECIES
! METHYLFORMATE SPECIES
CH3OCHO CH2OCHO CH3OCO
OCH2OCHO CH3OC*OO CH3OC*OOOH CH3OC*OOO
HOOCH2OCHO OOCH2OCHO
OOCH2OC*OOOH HOOCH2OC*OOO
O*CHOC*OOOH HOOCH2OC*O CH2OC*OOOH CYOCH2OC*O
HOCH2OCO CHOOCO
EF EFP EFS EFF
CH3CHOCHO CH2CHCHCO
CJHCHCHCO CH3CHCHO CH2COOH
C2H3CO2 C4H72-1
C5H8
! METHYLDECANOATE
MD MD10J MD9J MD8J MD7J MD6J
MD5J MD4J MD3J MD2J MDMJ DAOJ
MD2D MD3D MD4D MD5D MD6D MD7D
MD8D MD9D MD9D2J MD9D8J MD8D2J MD8D7J
MD7D2J MD7D6J MD6D2J MD6D5J MD5D2J MD5D4J
MD4D2J MD4D3J MD3D2J
MD10O MD9O MD8O MD7O MD6O MD5O
MD4O MD3O MD2O MDMO
MD10*O MDM*O MD10J*O MDMJ*O
MD2O2 MD3O2 MD4O2 MD5O2 MD6O2
MD7O2 MD8O2 MD9O2 MD10O2 MDMO2
MN9J MN8J MN7J MN6J MN5J MN4J
MN3J MN2J MNMJ MN8D MN8D2J MN8D7J
MN9*O MN9J*O MN6D8D
MO8J MO7J MO6J MO5J MO4J MO3J
MO2J MAMJ MO7D MO7D2J MO7D6J
MO8*O MO8J*O MO5D7D
MS7J MS6J MS5J MS4J MS3J MS2J
MSMJ MS6D MS6D2J MS6D5J
MS7*O MS7J*O MS4D6D
C9H19-1 C9H19-2 C9H19-3 C9H19-4 C9H19-5
C9H18-1 C9H17 C9H16
C8H17-1 C8H17-2 C8H17-3 C8H17-4
C8H16-1 C8H15 C8H14
NC6H13CHO NC7H15CHO NC8H17CHO
NC6H13CO NC7H15CO NC8H17CO NC9H19CO
C8H17CHCO C7H15CHCO C6H13CHCO C5H11CHCO C4H9CHCO C3H7CHCO
C6H10 C7H12
! LOW TEMPERATURE SPECIES
! MethylPentanoate Low Temperature
MFMO2 MF2O2 MF3O2 MF4O2 MF5O2
MF5OOH MF4OOH MF3OOH MF2OOH MFMOOH
MFMO MF2O MF3O MF4O MF5O
MFMOOH2J MFMOOH3J MF2OOHMJ MF2OOH3J MF2OOH4J
MF2OOH5J MF3OOHMJ MF3OOH2J MF3OOH4J MF3OOH5J
MF4OOH3J MF4OOH2J MF4OOH5J MF5OOH4J MF5OOH3J
MF5OOH2J
MFOM-2 MFOM-3 MFO2-3 MFO2-4 MFO2-5
MFO3-4 MFO3-5 MFO4-5
MF2*O5J MF3*O5J MF4*O5J
MFMOOH2O2 MFMOOH3O2 MF2OOHMO2 MF2OOH3O2 MF2OOH4O2
MF2OOH5O2 MF3OOHMO2 MF3OOH2O2 MF3OOH4O2 MF3OOH5O2
MF4OOH3O2 MF4OOH2O2 MF4OOH5O2 MF5OOH4O2 MF5OOH3O2
MF5OOH2O2
MFKETM2 MFKETM3 MFKET2M MFKET23 MFKET24
MFKET25 MFKET3M MFKET32 MFKET34 MFKET35
MFKET43 MFKET42 MFKET45 MFKET54 MFKET53
MFKET52 FAOJ2*O FAOJ3*O
! MethylButanoate Low Temperature
MBMOO MB2OO MB3OO MB4OO
MB4OOH MB3OOH MB2OOH MBMOOH
MBMOOH2J MBMOOH3J MB2OOHMJ MB2OOH3J MB2OOH4J
MB3OOHMJ MB3OOH2J MB3OOH4J MB4OOH3J MB4OOH2J
MBOM-2 MBOM-3 MBO2-3 MBO2-4 MBO3-4
MB2*O4J MB3*O4J
MBMOOH2O2 MBMOOH3O2 MB2OOHMO2 MB2OOH3O2 MB2OOH4O2
MB3OOHMO2 MB3OOH2O2 MB3OOH4O2 MB4OOH3O2 MB4OOH2O2
MBKETM2 MBKETM3 MBKET2M MBKET23 MBKET24
MBKET3M MBKET32 MBKET34 MBKET43 MBKET42
! MethylPropanoate Low Temperature
MPMO2 MP2O2 MP3O2
MP3O MP2O MPMO
MP3OOH MP2OOH MPMOOH
MPMOOH2J MPMOOH3J MP2OOHMJ MP2OOH3J MP3OOHMJ
MP3OOH2J
MPOM-2 MPOM-3 MPO2-3
MPM*O2J MPM*O3J MP2*OMJ MP2*O3J MP3*OMJ
MP3*O2J
MPMOOH2O2 MPMOOH3O2 MP2OOHMO2 MP2OOH3O2 MP3OOHMO2
MP3OOH2O2
MPKETM2 MPKETM3 MPKET2M MPKET23 MPKET3M
MPKET32
MPKETM2O MPKETM3O MPKET2MO MPKET23O MPKET3MO
MPKET32O
! MethylEthanoate Low Temperature
ME2O2 MEMO2
MEMO ME2O
ME2OOH MEMOOH
MEMOOH2J ME2OOHMJ
MEOM-2
ME2*OMJ MEM*O2J
MEMOOH2O2 ME2OOHMO2
MEKETM2 MEKET2M
MEKETM2O MEKET2MO
! Octane Low Temperature
CH3COC3H6
C2H5COC2H4 C2H5COC3H6 C2H5COC4H8
C3H7COCH2
CHOCO2J DAOJ2*O DAOJ3*O
C2H4CHO C3H6CHO
C2H4COCH3
CHOCH2CO CH3COCH2CO C2H5COCH2CO C3H7COCH2CO C4H9COCH2CO
COCO HCOCO CH3COCO C2H5COCO C3H7COCO
MPM*O2D MP3*O2D
MBM*O3D MB2*O3D MB4*O3D
MF2*O4D MF3*O4D MF5*O4D
C7H15COCHCO C2H3COC2H5
C4H7CHO C5H9CHO C4H7CO C5H9CO
BAOJ2*O BAOJ3*O
PAOJ PAOJ2*O PAOJ3*O
EAOJ2*O
C2H5COCHCO C3H7COCHCO C4H9COCHCO
C3H7COCH3 C4H9COCH3
CHOCHCO
! ADDED SPECIES
MPMJ*O2D MBMJ*O3D
MBMJ2*O3D
BAOJ3D C2H3COCO AC3H5COCO C2H3COCH2CO C2H3COCH2
AC3H5COCH2CO AC3H5COCH2 C4H7COCO C2H3COC2H4CO
C5H9COCO
MB4OO2*O MB4OOH2*O MB4O2*O
OH* CH*
END
REACTIONS
! H2/O2 mechanism of Burke et al. IJCK (2011)
!
!*********************************************************************************
!======================
!H2-O2 Chain Reactions
!======================
! Hong et al., Proc. COmb. Inst. 33:309-316 (2011)
H+O2<=>O+OH 1.040E+14 0.000 15286.0
! Baulch et al., J. Phys. CHEm. Ref. Data, 21:411 (1992)
O+H2<=>H+OH 3.818E+12 0.000 7948.0
DUPLICATE
O+H2<=>H+OH 8.792E+14 0.000 19170.0
DUPLICATE
! Michael and SutHErland, J. Phys. CHEm. 92:3853 (1988)
H2+OH<=>H2O+H 2.160E+08 1.510 3430.0
! Baulch et al., J. Phys. CHEm. Ref. Data, 21:411 (1992)
OH+OH<=>O+H2O 3.340E+04 2.420 -1930.0
!============================
!H2-O2 Dissociation Reactions
!============================
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
H2+M<=>H+H+M 4.577E+19 -1.400 104380.0
H2/2.5/ H2O/12/
CO/1.9/ CO2/3.8/
AR/0.0/ HE/0.0/
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
H2+AR<=>H+H+AR 5.840E+18 -1.100 104380.0
H2+HE<=>H+H+HE 5.840E+18 -1.100 104380.0
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
O+O+M<=>O2+M 6.165E+15 -0.500 0.0
H2/2.5/ H2O/12/
CO/1.9/ CO2/3.8/
AR/0.0/ HE/0.0/
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
O+O+AR<=>O2+AR 1.886E+13 0.000 -1788.0
O+O+HE<=>O2+HE 1.886E+13 0.000 -1788.0
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
O+H+M<=>OH+M 4.714E+18 -1.000 0.0
H2/2.5/ H2O/12/
AR/0.75/ HE/0.75/
CO/1.9/ CO2/3.8/
! Srinivasan and Michael, Int. J. CHEm. Kinetic. 38 (2006)
! Rate COnstant is for AR with efficiencies from Michael et al., J. Phys. CHEm. A, 106 (2002)
H2O+M<=>H+OH+M 6.064E+27 -3.322 120790.0
H2/3.0/ H2O/0.0/
HE/1.10/ N2/2.00/
O2/1.5/
! Efficiencies for CO and CO2 taken from Li et al., Int. J. CHEm. Kinet. 36:566-575 (2004)
CO/1.9/ CO2/3.8/
! Srinivasan and Michael, Int. J. CHEm. Kinetic. 38 (2006)
H2O+H2O<=>H+OH+H2O 1.006E+26 -2.440 120180.0
!=================================
! Formation and COnsumption of HO2
!=================================
! High-pressure limit from Troe, Proc. COmb. Inst. 28:1463-1469 (2000)
! Low-pressure limit from Michael et al., J. Phys. CHEm. A 106:5297-5313
! Centering factors from Fernandes et al., Phys. CHEm. CHEm. Phys. 10:4313-4321 (2008)
!=================================================================================
! MAIN BATH GAS IS N2 (COmment this reaction otHErwise)
!
H+O2(+M)<=>HO2(+M) 4.65084E+12 0.440 0.0
LOW/6.366E+20 -1.720 524.8 /
TROE/0.5 1E-30 1E+30/
H2/2.0/ H2O/14/ O2/0.78/ CO/1.9/ CO2/3.8/ AR/0.67/ HE/0.8/
!=================================================================================
! MAIN BATH GAS IS AR OR HE (COmment this reaction otHErwise)
!
!H+O2(+M)<=>HO2(+M) 4.65084E+12 0.440 0.0
! LOW/9.042E+19 -1.500 492.2 /
! TROE/0.5 1E-30 1E+30/
! H2/3.0/ H2O/21/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ N2/1.5/
!=================================================================================
! Michael et al., Proc. COmb. Inst. 28:1471 (2000)
!HO2+H<=>H2+O2 3.659E+06 2.090 -1451.0
!Scaled by 0.75
HO2+H<=>H2+O2 2.750E+06 2.090 -1451.0
! Mueller et al., Int. J. CHEm. Kinetic. 31:113 (1999)
HO2+H<=>OH+OH 7.079E+13 0.000 295.0
! Fernandez-Ramos and VARandas, J. Phys. CHEm. A 106:4077-4083 (2002)
!HO2+O<=>O2+OH 4.750E+11 1.000 -723.93
!Scaled by 0.60
HO2+O<=>O2+OH 2.850E+10 1.000 -723.93
! Keyser, J. Phys. CHEm. 92:1193 (1988)
HO2+OH<=>H2O+O2 2.890E+13 0.000 -497.0
!=====================================
!Formation and Consumption of H2O2
!=====================================
! Hippler et al., J. CHEm. Phys. 93:1755 (1990)
HO2+HO2<=>H2O2+O2 4.200E+14 0.000 11982.0
DUPLICATE
HO2+HO2<=>H2O2+O2 1.300E+11 0.000 -1629.3
DUPLICATE
! Troe, COmbust. Flame, 158:594-601 (2011)
! Rate COnstant is for AR
H2O2(+M)<=>OH+OH(+M) 2.000E+12 0.900 48749.0
LOW/ 2.490E+24 -2.300 48749.0/
TROE/0.43 1E-30 1E+30/
H2O/7.5/ CO2/1.6/
N2/1.5/ O2/1.2/
HE/0.65/ H2O2/7.7/
! Efficiencies for H2 and CO taken from Li et al., Int. J. CHEm. Kinet. 36:566-575 (2004)
H2/3.7/ CO/2.8/
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
H2O2+H<=>H2O+OH 2.410E+13 0.000 3970.0
H2O2+H<=>HO2+H2 4.820E+13 0.000 7950.0
H2O2+O<=>OH+HO2 9.550E+06 2.000 3970.0
! Hong et al., J. Phys. CHEm. A 114 (2010) 5718–5727
H2O2+OH<=>HO2+H2O 1.740E+12 0.000 318.0
DUPLICATE
H2O2+OH<=>HO2+H2O 7.590E+13 0.000 7270.0
DUPLICATE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! CARBON MONOXYDE CO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CO+O(+M)<=>CO2(+M) 1.800E+10 0.000 2.384E+03
!REV/ 9.874E+15 -0.934 1.300E+05 /
LOW / 1.3500E+24 -2.7880E+00 4.1910E+03 / !Lindemann Fall-off reaction
H2/2/ O2/6/ H2O/6/ AR/.5/ CO/1.5/ CO2/3.5/ CH4/2/ C2H6/3/
CO+O2<=>CO2+O 1.050E+12 0.000 4.254E+04
REV/ 8.035E+15 -0.800 5.123E+04 /
CO+OH<=>CO2+H 1.784E+05 1.890 -1.158E+03
REV/ 4.717E+11 0.699 2.426E+04 /
CO+HO2<=>CO2+OH 1.570E+05 2.180 1.794E+04
REV/ 1.189E+08 1.710 7.991E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! FORMYL RADICAL HCO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
HCO+M<=>H+CO+M 4.750E+11 0.660 1.487E+04
REV/ 3.582E+10 1.041 -4.573E+02 /
H2/2/ H2O/12/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
HCO+O2<=>CO+HO2 7.580E+12 0.000 4.100E+02
REV/ 1.198E+12 0.309 3.395E+04 /
HCO+H<=>CO+H2 7.340E+13 0.000 0.000E+00
REV/ 2.212E+12 0.656 8.823E+04 /
HCO+O<=>CO+OH 3.020E+13 0.000 0.000E+00
REV/ 4.725E+11 0.638 8.682E+04 /
HCO+O<=>CO2+H 3.000E+13 0.000 0.000E+00
REV/ 1.241E+18 -0.553 1.122E+05 /
HCO+OH<=>CO+H2O 1.020E+14 0.000 0.000E+00
REV/ 3.259E+13 0.551 1.031E+05 /
HCO+CH3<=>CH4+CO 2.650E+13 0.000 0.000E+00
REV/ 7.286E+14 0.211 8.977E+04 /
HCO+HO2<=>CH2O+O2 2.499E+14 -0.061 1.392E+04
REV/ 8.070E+15 0.000 5.342E+04 /
HCO+HO2<=>CO2+H+OH 3.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
O2CHO<=>HCO+O2 9.959E+15 -1.126 4.100E+04
REV/ 1.200E+11 0.000 -1.100E+03 /
CH2O+O2CHO<=>HCO+HO2CHO 1.990E+12 0.000 1.166E+04
REV/ 3.908E+14 -0.909 1.181E+04 /
HO2CHO<=>OCHO+OH 5.010E+14 0.000 4.015E+04
REV/ 3.856E+08 1.532 -6.372E+03 /
OCHO<=>H+CO2 5.318E+14 -0.353 1.758E+04
REV/ 7.500E+13 0.000 2.900E+04 /
CH2O+CO<=>HCO+HCO 9.186E+13 0.370 7.304E+04
REV/ 1.800E+13 0.000 0.000E+00 /
HCO+HCO<=>H2+CO+CO 3.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! FORMALDEHYDE CH2O REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
HCO+H(+M)<=>CH2O(+M) 1.090E+12 0.480 -2.600E+02
!REV/ 7.377E+13 0.469 8.811E+04 /
LOW / 1.3500E+24 -2.5700E+00 1.4250E+03 /
TROE / 7.8240E-01 2.7100E+02 2.7550E+03 6.5700E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CO+H2(+M)<=>CH2O(+M) 4.300E+07 1.500 7.960E+04
!REV/ 9.656E+10 0.833 7.974E+04 /
LOW / 5.0700E+27 -3.4200E+00 8.4348E+04 /
TROE / 9.3200E-01 1.9700E+02 1.5400E+03 1.0300E+04 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH2O+OH<=>HCO+H2O 7.820E+07 1.630 -1.055E+03
REV/ 4.896E+06 1.811 2.903E+04 /
CH2O+H<=>HCO+H2 5.740E+07 1.900 2.740E+03
REV/ 3.390E+05 2.187 1.793E+04 /
CH2O+O<=>HCO+OH 6.260E+09 1.150 2.260E+03
REV/ 1.919E+07 1.418 1.604E+04 /
CH2O+CH3<=>HCO+CH4 3.830E+01 3.360 4.312E+03
REV/ 2.063E+02 3.201 2.104E+04 /
CH2O+HO2<=>HCO+H2O2 7.100E-03 4.517 6.580E+03
REV/ 2.426E-02 4.108 5.769E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHOXY RADICAL CH3O REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3O(+M)<=>CH2O+H(+M) 6.800E+13 0.000 2.617E+04
!REV/ 1.049E+12 0.388 3.878E+03 /
LOW / 1.8670E+25 -3.0000E+00 2.4307E+04 /
TROE / 9.0000E-01 2.5000E+03 1.3000E+03 1.0000E+99 / !Troe Fall-off reaction
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH3O+O2<=>CH2O+HO2 4.380E-19 9.500 -5.501E+03
REV/ 1.416E-20 9.816 2.108E+04 /
CH2O+CH3O<=>CH3OH+HCO 6.620E+11 0.000 2.294E+03
REV/ 8.393E+10 0.074 1.771E+04 /
CH4+CH3O<=>CH3+CH3OH 6.119E+02 2.867 8.248E+03
REV/ 1.440E+01 3.100 6.935E+03 /
CH3O+CH3<=>CH2O+CH4 1.200E+13 0.000 0.000E+00
REV/ 6.749E+13 0.218 8.281E+04 /
CH3O+H<=>CH2O+H2 2.000E+13 0.000 0.000E+00
REV/ 1.233E+11 0.664 8.127E+04 /
CH3O+HO2<=>CH2O+H2O2 3.010E+11 0.000 0.000E+00
REV/ 1.074E+12 -0.031 6.527E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HYDROXYMETHYL RADICAL CH2OH REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH2O+H(+M)<=>CH2OH(+M) 5.400E+11 0.454 3.600E+03
!REV/ 8.653E+12 -0.038 3.241E+04 /
LOW / 1.2700E+32 -4.8200E+00 6.5300E+03 /
TROE / 7.1870E-01 1.0300E+02 1.2910E+03 4.1600E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH2OH+O2<=>CH2O+HO2 1.510E+15 -1.000 0.000E+00
REV/ 1.975E+14 -0.580 2.006E+04 /
DUP
CH2OH+O2<=>CH2O+HO2 2.410E+14 0.000 5.017E+03
REV/ 3.152E+13 0.420 2.508E+04 /
DUP
CH2OH+H<=>CH2O+H2 6.000E+12 0.000 0.000E+00
REV/ 1.497E+11 0.768 7.475E+04 /
CH2OH+HO2<=>CH2O+H2O2 1.200E+13 0.000 0.000E+00
REV/ 1.732E+14 0.073 5.875E+04 /
CH2OH+HCO<=>CH2O+CH2O 1.800E+14 0.000 0.000E+00
REV/ 7.602E+14 0.481 5.956E+04 /
CH2OH+CH3O<=>CH2O+CH3OH 2.400E+13 0.000 0.000E+00
REV/ 1.285E+13 0.555 7.498E+04 /
OH+CH2OH<=>H2O+CH2O 2.400E+13 0.000 0.000E+00
REV/ 6.347E+12 0.662 8.964E+04 /
O+CH2OH<=>OH+CH2O 4.200E+13 0.000 0.000E+00
REV/ 5.438E+11 0.749 7.334E+04 /
CH2O+CH3OH<=>CH2OH+CH2OH 6.498E+12 0.659 6.846E+04
REV/ 3.000E+12 0.000 0.000E+00 /
CH2OH+HO2<=>HOCH2O+OH 1.000E+13 0.000 0.000E+00
REV/ 8.169E+13 -0.024 3.347E+04 /
OCH2O2H<=>CH2O+HO2 1.278E+18 -1.800 1.046E+04
REV/ 1.500E+11 0.000 1.190E+04 /
OCH2O2H<=>HOCH2O2 3.000E+11 0.000 8.600E+03
REV/ 4.241E+08 0.950 2.620E+04 /
HOCH2O2+HO2<=>HOCH2O2H+O2 3.500E+10 0.000 -3.275E+03
REV/ 1.046E+14 -0.840 3.487E+04 /
HOCH2O2H<=>HOCH2O+OH 1.023E+21 -1.920 4.249E+04
REV/ 1.000E+13 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHANOL CH3OH REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3OH(+M)<=>CH3+OH(+M) 1.900E+16 0.000 9.173E+04
!REV/ 1.025E+11 0.779 -7.520E+02 /
LOW / 2.9500E+44 -7.3500E+00 9.5460E+04 /
TROE / 4.1400E-01 2.7900E+02 5.4590E+03 1.0000E+10 / !Troe Fall-off reaction
CH3OH(+M)<=>CH2OH+H(+M) 2.690E+16 -0.080 9.894E+04
!REV/ 7.749E+14 -0.247 1.668E+03 /
LOW / 2.3400E+40 -6.3300E+00 1.0310E+05 /
TROE / 7.7300E-01 6.9300E+02 5.3330E+03 1.0000E+10 / !Troe Fall-off reaction
CH3OH+H<=>CH3O+H2 3.600E+12 0.000 6.095E+03
REV/ 1.677E+11 0.212 5.868E+03 /
CH3OH+H<=>CH2OH+H2 1.204E+06 2.400 2.583E+03
REV/ 1.386E+04 2.509 8.871E+03 /
CH3OH+O<=>CH2OH+OH 3.880E+05 2.500 3.080E+03
REV/ 2.319E+03 2.590 7.956E+03 /
CH3OH+OH<=>CH3O+H2O 5.130E+05 2.130 2.450E+03
REV/ 2.534E+05 2.237 1.712E+04 /
CH3OH+OH<=>CH2OH+H2O 1.440E+06 2.000 -8.390E+02
REV/ 1.758E+05 2.003 2.034E+04 /
CH3OH+O2<=>CH2OH+HO2 2.050E+13 0.000 4.490E+04
REV/ 1.238E+12 -0.239 -3.501E+03 /
CH3OH+HO2<=>CH2OH+H2O2 1.080E+04 2.550 1.053E+04
REV/ 7.195E+04 1.963 8.190E+02 /
CH3OH+CH3<=>CH2OH+CH4 3.190E+01 3.170 7.172E+03
REV/ 3.351E+02 2.833 1.500E+04 /
CH3O+CH3OH<=>CH2OH+CH3OH 3.000E+11 0.000 4.074E+03
REV/ 7.416E+10 -0.104 1.059E+04 /
CH3OH+CH2O<=>CH3O+CH3O 7.981E+12 0.452 8.149E+04
REV/ 6.030E+13 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHANE CH4 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+H(+M)<=>CH4(+M) 1.270E+16 -0.600 3.830E+02
!REV/ 4.631E+18 -0.770 1.055E+05 /
LOW / 1.9816E+33 -4.7600E+00 2.4440E+03 /
TROE / 7.8300E-01 7.4000E+01 2.9400E+03 6.9600E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH4+H<=>CH3+H2 6.140E+05 2.500 9.587E+03
REV/ 6.730E+02 2.946 8.047E+03 /
CH4+OH<=>CH3+H2O 5.830E+04 2.600 2.190E+03
REV/ 6.776E+02 2.940 1.554E+04 /
CH4+O<=>CH3+OH 1.020E+09 1.500 8.600E+03
REV/ 5.804E+05 1.927 5.648E+03 /
CH4+HO2<=>CH3+H2O2 1.130E+01 3.740 2.101E+04
REV/ 7.166E+00 3.491 3.468E+03 /
CH4+CH2<=>CH3+CH3 2.460E+06 2.000 8.270E+03
REV/ 1.736E+06 1.868 1.298E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYL RADICAL CH3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+OH<=>CH2O+H2 8.000E+09 0.500 -1.755E+03
REV/ 1.066E+12 0.322 6.821E+04 /
CH3+OH<=>CH2(S)+H2O 4.508E+17 -1.340 1.417E+03
REV/ 1.654E+16 -0.855 1.039E+03 /
CH3+OH<=>CH3O+H 6.943E+07 1.343 1.120E+04
REV/ 1.500E+12 0.500 -1.100E+02 /
CH3+OH<=>CH2OH+H 3.090E+07 1.596 4.506E+03
REV/ 1.650E+11 0.650 -2.840E+02 /
CH3+OH<=>CH2+H2O 5.600E+07 1.600 5.420E+03
REV/ 9.224E+05 2.072 1.406E+04 /
CH3+HO2<=>CH3O+OH 1.000E+12 0.269 -6.875E+02
REV/ 6.190E+12 0.147 2.455E+04 /
CH3+HO2<=>CH4+O2 1.160E+05 2.230 -3.022E+03
REV/ 2.018E+07 2.132 5.321E+04 /
CH3+O<=>CH2O+H 5.540E+13 0.050 -1.360E+02
REV/ 3.830E+15 -0.147 6.841E+04 /
CH3+O2<=>CH3O+O 7.546E+12 0.000 2.832E+04
REV/ 4.718E+14 -0.451 2.880E+02 /
CH3+O2<=>CH2O+OH 2.641E+00 3.283 8.105E+03
REV/ 5.285E-01 3.477 5.992E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPEROXY RADICAL CH3O2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+O2(+M)<=>CH3O2(+M) 7.812E+09 0.900 0.000E+00
!REV/ 5.655E+15 -0.313 3.333E+04 /
LOW / 6.8500E+24 -3.0000E+00 0.0000E+00 /
TROE / 6.0000E-01 1.0000E+03 7.0000E+01 1.7000E+03 / !Troe Fall-off reaction
CH3O2+CH2O<=>CH3O2H+HCO 1.990E+12 0.000 1.166E+04
REV/ 1.323E+14 -0.853 9.259E+03 /
CH4+CH3O2<=>CH3+CH3O2H 1.810E+11 0.000 1.848E+04
REV/ 2.233E+12 -0.694 -6.550E+02 /
CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+12 0.000 1.371E+04
REV/ 2.346E+14 -1.031 2.404E+03 /
CH3O2+CH3<=>CH3O+CH3O 5.080E+12 0.000 -1.411E+03
REV/ 1.967E+12 0.176 2.807E+04 /
CH3O2+HO2<=>CH3O2H+O2 2.470E+11 0.000 -1.570E+03
REV/ 5.302E+14 -0.792 3.552E+04 /
CH3O2+CH3O2<=>CH2O+CH3OH+O2 3.110E+14 -1.610 -1.051E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3O2+CH3O2<=>O2+CH3O+CH3O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3O2+H<=>CH3O+OH 9.600E+13 0.000 0.000E+00
REV/ 1.720E+09 1.019 4.078E+04 /
CH3O2+O<=>CH3O+O2 3.600E+13 0.000 0.000E+00
REV/ 2.229E+11 0.628 5.752E+04 /
CH3O2+OH<=>CH3OH+O2 6.000E+13 0.000 0.000E+00
REV/ 1.536E+13 0.434 5.916E+04 /
CH3O2H<=>CH3O+OH 6.310E+14 0.000 4.230E+04
REV/ 2.514E+06 1.883 -2.875E+03 /
H2+CH3O2<=>H+CH3O2H 1.500E+14 0.000 2.603E+04
REV/ 1.688E+18 -1.140 8.434E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLIDENE RADICALS CH2(S)/CH2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH2(S)<=>CH2 1.000E+13 0.000 0.000E+00
REV/ 4.488E+12 -0.013 9.020E+03 /
CH2(S)+CH4<=>CH3+CH3 1.600E+13 0.000 -5.700E+02
REV/ 5.067E+12 -0.145 1.316E+04 /
CH2(S)+O2<=>CO+OH+H 7.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH2(S)+H2<=>CH3+H 7.000E+13 0.000 0.000E+00
REV/ 2.022E+16 -0.591 1.527E+04 /
CH2(S)+H<=>CH2+H 3.000E+13 0.000 0.000E+00
REV/ 1.346E+13 -0.013 9.020E+03 /
CH2(S)+H<=>CH+H2 3.000E+13 0.000 0.000E+00
REV/ 6.948E+13 -0.253 1.248E+04 /
CH2(S)+O<=>CO+H+H 3.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH2(S)+OH<=>CH2O+H 3.000E+13 0.000 0.000E+00
REV/ 1.154E+18 -0.770 8.523E+04 /
CH2(S)+CO2<=>CH2O+CO 3.000E+12 0.000 0.000E+00
REV/ 4.366E+10 0.421 5.981E+04 /
CH2+H(+M)<=>CH3(+M) 2.500E+16 -0.800 0.000E+00
!REV/ 6.432E+18 -1.103 1.098E+05 /
LOW / 3.2000E+27 -3.1400E+00 1.2300E+03 /
TROE / 6.8000E-01 7.8000E+01 1.9950E+03 5.5900E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH2+O2<=>CH2O+O 2.400E+12 0.000 1.500E+03
REV/ 5.955E+14 -0.365 6.098E+04 /
CH2+O2<=>CO2+H+H 5.800E+12 0.000 1.500E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH2+O2<=>CO+OH+H 5.000E+12 0.000 1.500E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH2+O<=>CO+H+H 5.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH2+H<=>CH+H2 1.000E+18 -1.560 0.000E+00
REV/ 5.160E+18 -1.800 3.460E+03 /
DUP
CH2+H<=>CH+H2 2.700E+11 0.670 2.570E+04
REV/ 1.897E+11 0.670 2.873E+04 /
DUP
CH2+OH<=>CH+H2O 1.130E+07 2.000 3.000E+03
REV/ 6.183E+08 1.655 2.135E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLIDINE RADICAL CH REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH+O2<=>HCO+O 3.300E+13 0.000 0.000E+00
REV/ 9.371E+12 0.161 7.121E+04 /
CH+H<=>C+H2 5.000E+13 0.000 0.000E+00
REV/ 2.043E+14 0.000 2.382E+04 /
CH+O<=>CO+H 5.700E+13 0.000 0.000E+00
REV/ 2.774E+15 0.000 1.760E+05 /
CH+OH<=>HCO+H 3.000E+13 0.000 0.000E+00
REV/ 5.069E+14 0.000 8.811E+04 /
CH+H2O<=>H+CH2O 1.713E+13 0.000 -7.550E+02
REV/ 8.372E+14 0.000 5.752E+04 /
CH+CO2<=>HCO+CO 1.700E+12 0.000 6.850E+02
REV/ 2.565E+11 0.000 6.646E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! CARBON ATOM C REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C+OH<=>CO+H 5.000E+13 0.000 0.000E+00
REV/ 1.356E+15 0.000 1.543E+05 /
C+O2<=>CO+O 5.000E+13 0.000 0.000E+00
REV/ 1.070E+14 0.000 1.382E+05 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHANE C2H6 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+CH3(+M)<=>C2H6(+M) 9.214E+16 -1.170 6.358E+02
!REV/ 1.904E+25 -2.604 9.168E+04 /
LOW / 1.1350E+36 -5.2460E+00 1.7050E+03 /
TROE / 4.0500E-01 1.1200E+03 6.9600E+01 1.0000E+10 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H5+H(+M)<=>C2H6(+M) 5.210E+17 -0.990 1.580E+03
!REV/ 2.254E+21 -1.396 1.029E+05 /
LOW / 1.9900E+41 -7.0800E+00 6.6850E+03 /
TROE / 8.4200E-01 1.2500E+02 2.2190E+03 6.8820E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H6+H<=>C2H5+H2 1.150E+08 1.900 7.530E+03
REV/ 1.062E+04 2.582 9.760E+03 /
C2H6+O<=>C2H5+OH 3.550E+06 2.400 5.830E+03
REV/ 1.702E+02 3.063 6.648E+03 /
C2H6+OH<=>C2H5+H2O 1.480E+07 1.900 9.500E+02
REV/ 1.450E+04 2.476 1.807E+04 /
C2H6+O2<=>C2H5+HO2 6.030E+13 0.000 5.187E+04
REV/ 2.921E+10 0.334 -5.930E+02 /
C2H6+CH3<=>C2H5+CH4 5.480E-01 4.000 8.280E+03
REV/ 4.618E-02 4.236 1.205E+04 /
C2H6+HO2<=>C2H5+H2O2 6.920E+01 3.610 1.692E+04
REV/ 3.699E+00 3.597 3.151E+03 /
C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+01 3.640 1.710E+04
REV/ 2.017E+01 3.182 1.734E+03 /
C2H6+CH3O<=>C2H5+CH3OH 2.410E+11 0.000 7.090E+03
REV/ 4.779E+08 0.469 9.547E+03 /
C2H6+CH<=>C2H5+CH2 1.100E+14 0.000 -2.600E+02
REV/ 1.969E+09 0.921 -1.490E+03 /
CH2(S)+C2H6<=>CH3+C2H5 1.200E+14 0.000 0.000E+00
REV/ 3.203E+12 0.091 1.750E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHYL RADICAL C2H5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H4+H(+M)<=>C2H5(+M) 1.081E+12 0.454 1.822E+03
!REV/ 1.946E+12 0.334 3.731E+04 /
LOW / 1.2000E+42 -7.6200E+00 6.9700E+03 /
TROE / 9.7500E-01 2.1000E+02 9.8400E+02 4.3740E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H5+C2H3<=>C2H4+C2H4 6.859E+11 0.110 -4.300E+03
REV/ 4.820E+14 0.000 7.153E+04 /
CH3+C2H5<=>CH4+C2H4 1.180E+04 2.450 -2.921E+03
REV/ 2.390E+06 2.400 6.669E+04 /
C2H5+H<=>CH3+CH3 9.690E+13 0.000 2.200E+02
REV/ 2.029E+09 1.028 1.051E+04 /
C2H5+H<=>C2H4+H2 2.000E+12 0.000 0.000E+00
REV/ 4.440E+11 0.396 6.807E+04 /
C2H5+O<=>CH3CHO+H 1.100E+14 0.000 0.000E+00
REV/ 1.033E+17 -0.500 7.742E+04 /
C2H5+HO2<=>C2H5O+OH 1.100E+13 0.000 0.000E+00
REV/ 9.680E+15 -0.723 2.765E+04 /
CH3O2+C2H5<=>CH3O+C2H5O 8.000E+12 0.000 -1.000E+03
REV/ 4.404E+14 -0.425 3.089E+04 /
C2H5O+O2<=>CH3CHO+HO2 4.280E+10 0.000 1.097E+03
REV/ 1.322E+08 0.615 3.413E+04 /
C2H4O2H<=>C2H5+O2 4.374E+47 -12.115 3.102E+04
REV/ 1.814E+45 -11.500 1.460E+04 /
C2H5+O2<=>C2H4+HO2 3.780E+14 -1.010 4.749E+03
REV/ 4.401E+14 -0.962 1.813E+04 /
DUP
C2H5+O2<=>C2H4+HO2 4.000E-01 3.880 1.362E+04
REV/ 4.656E-01 3.928 2.700E+04 /
DUP
C2H5+O2<=>C2H4O1-2+OH 1.626E+11 -0.310 6.150E+03
REV/ 3.633E+13 -0.626 3.984E+04 /
C2H5+O2<=>CH3CHO+OH 8.265E+02 2.410 5.285E+03
REV/ 2.247E+03 2.301 6.597E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHOXY RADICAL C2H5O REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H5O<=>CH3+CH2O 1.321E+20 -2.018 2.075E+04
REV/ 3.000E+11 0.000 6.336E+03 /
C2H5O<=>CH3CHO+H 5.428E+15 -0.687 2.223E+04
REV/ 8.000E+12 0.000 6.400E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHYL HYDROPEROXYDE/ETHYL PEROXY RADICAL C2H5O2H/C2H5O2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
H2+C2H5O2<=>H+C2H5O2H 1.500E+14 0.000 2.603E+04
REV/ 1.691E+18 -1.140 8.438E+03 /
C2H5O2<=>C2H5+O2 1.312E+62 -14.784 4.918E+04
REV/ 2.876E+56 -13.820 1.462E+04 /
C2H5O2+CH2O<=>C2H5O2H+HCO 1.990E+12 0.000 1.166E+04
REV/ 1.325E+14 -0.853 9.263E+03 /
CH4+C2H5O2<=>CH3+C2H5O2H 1.810E+11 0.000 1.848E+04
REV/ 2.237E+12 -0.694 -6.510E+02 /
CH3OH+C2H5O2<=>CH2OH+C2H5O2H 1.810E+12 0.000 1.371E+04
REV/ 2.350E+14 -1.031 2.408E+03 /
C2H5O2+HO2<=>C2H5O2H+O2 1.750E+10 0.000 -3.275E+03
REV/ 3.763E+13 -0.792 3.382E+04 /
C2H6+C2H5O2<=>C2H5+C2H5O2H 8.600E+00 3.760 1.720E+04
REV/ 8.957E+00 3.302 1.838E+03 /
C2H5O2H<=>C2H5O+OH 6.310E+14 0.000 4.230E+04
REV/ 5.661E+08 1.033 -1.705E+03 /
C2H5O2<=>C2H4O2H 2.276E+39 -8.479 4.517E+04
REV/ 1.203E+36 -8.130 2.702E+04 /
C2H5O2<=>CH3CHO+OH 2.520E+41 -10.200 4.371E+04
REV/ 1.502E+36 -9.345 6.984E+04 /
C2H5O2<=>C2H4+HO2 1.815E+38 -8.450 3.789E+04
REV/ 4.632E+32 -7.438 1.670E+04 /
C2H5O2<=>C2H4O1-2+OH 4.000E+43 -10.460 4.558E+04
REV/ 1.959E+40 -9.812 4.471E+04 /
C2H4O2H<=>C2H4O1-2+OH 8.848E+30 -6.080 2.066E+04
REV/ 8.199E+30 -5.781 3.793E+04 /
C2H4O2H<=>C2H4+HO2 3.980E+34 -7.250 2.325E+04
REV/ 1.922E+32 -6.587 2.021E+04 /
C2H4O2H<=>CH3CHO+OH 1.188E+34 -9.020 2.921E+04
REV/ 1.339E+32 -8.514 7.348E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! OXIRANE C2H4O1-2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H4O1-2<=>CH3+HCO 3.630E+13 0.000 5.720E+04
REV/ 1.006E+04 1.549 -2.750E+03 /
C2H4O1-2<=>CH3CHO 7.407E+12 0.000 5.380E+04
REV/ 9.013E+10 0.207 8.080E+04 /
C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+13 0.000 3.610E+03
REV/ 1.347E+10 0.693 2.474E+04 /
C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+13 0.000 9.680E+03
REV/ 5.710E+09 0.799 1.592E+04 /
C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+13 0.000 3.043E+04
REV/ 4.666E+11 0.104 2.067E+04 /
C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H 1.130E+13 0.000 3.043E+04
REV/ 9.078E+12 -0.341 1.907E+04 /
C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H 1.130E+13 0.000 3.043E+04
REV/ 9.093E+12 -0.341 1.908E+04 /
C2H4O1-2+CH3<=>C2H3O1-2+CH4 1.070E+12 0.000 1.183E+04
REV/ 6.967E+10 0.353 1.961E+04 /
C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH 1.200E+11 0.000 6.750E+03
REV/ 1.839E+08 0.586 1.322E+04 /
C2H3O1-2<=>CH3CO 8.500E+14 0.000 1.400E+04
REV/ 1.002E+14 0.041 4.871E+04 /
C2H3O1-2<=>CH2CHO 1.000E+14 0.000 1.400E+04
REV/ 1.245E+15 -0.375 4.401E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ACETALDEHYDE CH3CHO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3CHO<=>CH3+HCO 7.687E+20 -1.342 8.695E+04
REV/ 1.750E+13 0.000 0.000E+00 /
CH3CHO+H<=>CH3CO+H2 2.370E+13 0.000 3.642E+03
REV/ 1.639E+10 0.633 1.760E+04 /
CH3CHO+O<=>CH3CO+OH 5.940E+12 0.000 1.868E+03
REV/ 2.133E+09 0.614 1.441E+04 /
CH3CHO+OH<=>CH3CO+H2O 2.0000E+06 1.8000E+00 1.3000E+03
REV / 1.35400E+06 1.79000E+00 3.28500E+04 /
CH3CHO+O2<=>CH3CO+HO2 3.010E+13 0.000 3.915E+04
REV/ 1.092E+11 0.285 -1.588E+03 /
CH3CHO+CH3<=>CH3CO+CH4 7.080E-04 4.580 1.966E+03
REV/ 4.468E-04 4.767 1.746E+04 /
CH3CHO+HO2<=>CH3CO+H2O2 3.010E+12 0.000 1.192E+04
REV/ 1.205E+12 -0.062 9.877E+03 /
CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+12 0.000 1.192E+04
REV/ 2.344E+13 -0.507 8.282E+03 /
CH3CHO+CH3CO3<=>CH3CO+CH3CO3H 3.010E+12 0.000 1.192E+04
REV/ 1.922E+12 -0.010 1.265E+04 /
CH3CHO+OH<=>CH3+HOCHO 3.0000E+15 -1.0800E+00 0.0000E+00
REV / 5.35000E+19 -1.68000E+00 1.19800E+05 /
CH3CHO+OH<=>CH2CHO+H2O 1.720E+05 2.400 8.150E+02
REV/ 1.332E+05 2.511 2.495E+04 /
CH3CO(+M)<=>CH3+CO(+M) 3.000E+12 0.000 1.672E+04
!REV/ 2.976E+06 1.365 4.049E+03 /
LOW / 1.2000E+15 0.0000E+00 1.2518E+04 / !Lindemann Fall-off reaction
CH3CO+H<=>CH2CO+H2 2.000E+13 0.000 0.000E+00
REV/ 1.037E+13 0.201 6.056E+04 /
CH3CO+O<=>CH2CO+OH 2.000E+13 0.000 0.000E+00
REV/ 5.381E+12 0.182 5.914E+04 /
CH3CO+CH3<=>CH2CO+CH4 5.000E+13 0.000 0.000E+00
REV/ 2.364E+16 -0.245 6.210E+04 /
CH3CO3<=>CH3CO+O2 6.863E+19 -1.949 3.853E+04
REV/ 1.200E+11 0.000 -1.100E+03 /
CH3CO3+HO2<=>CH3CO3H+O2 1.750E+10 0.000 -3.275E+03
REV/ 3.080E+12 -0.294 3.818E+04 /
H2O2+CH3CO3<=>HO2+CH3CO3H 2.410E+12 0.000 9.936E+03
REV/ 3.845E+12 0.053 1.271E+04 /
CH4+CH3CO3<=>CH3+CH3CO3H 1.810E+11 0.000 1.848E+04
REV/ 1.831E+11 -0.196 3.711E+03 /
CH2O+CH3CO3<=>HCO+CH3CO3H 1.990E+12 0.000 1.166E+04
REV/ 1.085E+13 -0.356 1.362E+04 /
C2H6+CH3CO3<=>C2H5+CH3CO3H 1.700E+13 0.000 2.046E+04
REV/ 1.450E+12 0.040 9.460E+03 /
CH3CO3H<=>CH3CO2+OH 5.010E+14 0.000 4.015E+04
REV/ 3.618E+07 1.761 1.338E+03 /
CH3CO2+M<=>CH3+CO2+M 4.400E+15 0.000 1.050E+04
REV/ 4.548E+08 1.378 1.752E+04 /
CH2CHO<=>CH2CO+H 4.071E+15 -0.342 5.060E+04
REV/ 5.000E+13 0.000 1.230E+04 /
CH2CHO+O2<=>CH2O+CO+OH 8.950E+13 -0.600 1.012E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! KETENE CH2CO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 0.000 0.000E+00
!REV/ 2.724E+20 -1.743 7.948E+04 /
LOW / 2.6900E+33 -5.1100E+00 7.0950E+03 /
TROE / 5.9070E-01 2.7500E+02 1.2260E+03 5.1850E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH2CO+H<=>CH3+CO 1.100E+13 0.000 3.400E+03
REV/ 2.400E+12 0.000 4.020E+04 /
CH2CO+H<=>HCCO+H2 2.000E+14 0.000 8.000E+03
REV/ 1.434E+11 0.470 4.520E+03 /
CH2CO+O<=>CH2+CO2 1.750E+12 0.000 1.350E+03
REV/ 2.854E+09 0.809 4.944E+04 /
CH2CO+O<=>HCCO+OH 1.000E+13 0.000 8.000E+03
REV/ 3.723E+09 0.452 3.108E+03 /
CH2CO+OH<=>HCCO+H2O 1.000E+13 0.000 2.000E+03
REV/ 7.604E+10 0.365 1.341E+04 /
CH2CO+OH<=>CH2OH+CO 2.000E+12 0.000 -1.010E+03
REV/ 8.170E+09 0.494 2.453E+04 /
CH2(S)+CH2CO<=>C2H4+CO 1.600E+14 0.000 0.000E+00
REV/ 3.750E+14 0.217 1.034E+05 /
CH+CH2O<=>H+CH2CO 9.460E+13 0.000 -5.150E+02
REV/ 1.623E+15 0.000 6.906E+04 /
CH+HCCO<=>CO+C2H2 5.000E+13 0.000 0.000E+00
REV/ 1.721E+17 0.000 1.646E+05 /
HCCO+OH<=>H2+CO+CO 1.000E+14 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
H+HCCO<=>CH2(S)+CO 1.100E+13 0.000 0.000E+00
REV/ 4.061E+07 1.561 1.854E+04 /
HCCO+O<=>H+CO+CO 8.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
HCCO+O2<=>OH+CO+CO 4.200E+10 0.000 8.500E+02
REV/ 0.000E+00 0.000 0.000E+00 /
HCCO+M<=>CH+CO+M 6.500E+15 0.000 5.882E+04
REV/ 1.391E+11 1.033 -1.372E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHYLENE C2H4 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H3+H(+M)<=>C2H4(+M) 6.080E+12 0.270 2.800E+02
!REV/ 7.693E+15 0.040 1.116E+05 /
LOW / 1.4000E+30 -3.8600E+00 3.3200E+03 /
TROE / 7.8200E-01 2.0750E+02 2.6630E+03 6.0950E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H4(+M)<=>C2H2+H2(+M) 8.000E+12 0.440 8.877E+04
!REV/ 6.183E+09 0.923 4.669E+04 /
LOW / 7.0000E+50 -9.3100E+00 9.9860E+04 /
TROE / 7.3450E-01 1.8000E+02 1.0350E+03 5.4170E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H4+H<=>C2H3+H2 5.070E+07 1.930 1.295E+04
REV/ 1.602E+04 2.436 5.190E+03 /
C2H4+O<=>CH3+HCO 8.564E+06 1.880 1.830E+02
REV/ 3.297E+02 2.602 2.614E+04 /
C2H4+O<=>CH2CHO+H 4.986E+06 1.880 1.830E+02
REV/ 1.541E+09 1.201 1.878E+04 /
C2H4+OH<=>C2H3+H2O 1.800E+06 2.000 2.500E+03
REV/ 6.029E+03 2.400 9.632E+03 /
C2H4+CH3<=>C2H3+CH4 6.620E+00 3.700 9.500E+03
REV/ 1.908E+00 3.760 3.280E+03 /
C2H4+O2<=>C2H3+HO2 4.000E+13 0.000 5.820E+04
REV/ 6.626E+10 0.158 -4.249E+03 /
C2H4+CH3O<=>C2H3+CH3OH 1.200E+11 0.000 6.750E+03
REV/ 8.138E+08 0.293 -7.830E+02 /
C2H4+CH3O2<=>C2H3+CH3O2H 2.230E+12 0.000 1.719E+04
REV/ 7.929E+12 -0.634 -8.167E+03 /
C2H4+C2H5O2<=>C2H3+C2H5O2H 2.230E+12 0.000 1.719E+04
REV/ 7.943E+12 -0.634 -8.163E+03 /
C2H4+CH3CO3<=>C2H3+CH3CO3H 1.130E+13 0.000 3.043E+04
REV/ 3.295E+12 -0.136 9.440E+03 /
C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+12 0.000 1.711E+04
REV/ 3.385E+13 -0.065 4.166E+04 /
C2H4+C2H5O2<=>C2H4O1-2+C2H5O 2.820E+12 0.000 1.711E+04
REV/ 7.638E+15 -0.916 4.283E+04 /
C2H4+HO2<=>C2H4O1-2+OH 2.230E+12 0.000 1.719E+04
REV/ 4.280E+14 -0.364 3.750E+04 /
CH+CH4<=>C2H4+H 6.000E+13 0.000 0.000E+00
REV/ 3.573E+14 0.000 5.548E+04 /
CH2(S)+CH3<=>C2H4+H 2.000E+13 0.000 0.000E+00
REV/ 6.128E+19 -1.223 7.305E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! VINYL RADICAL C2H3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H2+H(+M)<=>C2H3(+M) 3.1100E+11 5.8000E-01 2.5890E+03
LOW / 2.25400E+40 -7.26900E+00 6.57696E+03 /
TROE / 1.00000E+00 1.00000E-15 6.75000E+02 1.00000E+15 /
H2/ 2.000/ H2O/ 5.000/ CO/ 2.000/ CO2/ 3.000/
C2H3+O2<=>C2H2+HO2 1.337E+06 1.610 -384.0 ! GRI MECH 3.0
C2H3+O2<=>CH2O+HCO 4.580E+16 -1.390 1015.0 ! GRI MECH 3.0
C2H3+O2<=>CH2CHO+O 1.000E+11 0.290 11.0 ! WANG ET AL. EASTERN ESTATES MEETING
CH3+C2H3<=>CH4+C2H2 3.920E+11 0.000 0.000E+00
REV/ 3.497E+14 -0.193 7.078E+04 /
C2H3+H<=>C2H2+H2 9.640E+13 0.000 0.000E+00
REV/ 9.427E+13 0.253 6.924E+04 /
C2H3+OH<=>C2H2+H2O 3.011E+13 0.000 0.000E+00
REV/ 3.122E+14 0.147 8.413E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ACETYLENE C2H2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H+H(+M)<=>C2H2(+M) 1.000E+17 0.000 0.000E+00
!REV/ 3.157E+20 -0.539 1.329E+05 /
LOW / 3.7500E+33 -4.8000E+00 1.9000E+03 /
TROE / 6.4600E-01 1.3200E+02 1.3150E+03 5.5660E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H2+O2<=>HCCO+OH 2.0000E+08 1.5000E+00 3.0100E+04
REV / 2.23200E+05 1.50000E+00 2.54000E+04 /
O+C2H2<=>C2H+OH 4.600E+19 -1.400 2.895E+04
REV/ 3.023E+15 -0.604 -1.782E+03 /
C2H2+O<=>CH2+CO 6.1200E+06 2.0000E+00 1.9000E+03
REV / 1.15200E+06 2.00000E+00 5.25700E+04 /
C2H2+O<=>HCCO+H 1.4300E+07 2.0000E+00 1.9000E+03
REV / 2.02100E+05 2.00000E+00 1.33100E+04 /
C2H2+OH<=>C2H+H2O 3.370E+07 2.000 1.400E+04
REV/ 4.524E+04 2.709 -4.280E+02 /
C2H2+OH<=>CH2CO+H 2.1900E-04 4.5000E+00 -1.0000E+03
REV / 2.16100E-03 4.50000E+00 1.96700E+04 /
C2H2+OH<=>CH3+CO 4.830E-04 4.000 -2.000E+03
REV/ 3.495E-06 4.638 5.212E+04 /
OH+C2H2<=>H+HCCOH 5.040E+05 2.300 1.350E+04
REV/ 3.852E+09 1.436 4.382E+03 /
H+HCCOH<=>H+CH2CO 1.000E+13 0.000 0.000E+00
REV/ 9.299E+13 -0.290 3.111E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHANOL C2H5OH REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H5OH(+M)<=>CH2OH+CH3(+M) 2.000E+23 -1.680 9.640E+04
!REV/ 8.383E+14 -0.218 7.018E+03 /
LOW / 3.1100E+85 -1.8840E+01 1.1310E+05 /
TROE / 5.0000E-01 5.5000E+02 8.2500E+02 6.1000E+03 / !Troe Fall-off reaction
H2/2/ H2O/5/ CO/2/ CO2/3/
C2H5OH(+M)<=>C2H5+OH(+M) 2.400E+23 -1.620 9.954E+04
!REV/ 8.998E+15 -0.240 4.653E+03 /
LOW / 5.1100E+85 -1.8800E+01 1.1877E+05 /
TROE / 5.0000E-01 6.5000E+02 8.0000E+02 1.0000E+15 / !Troe Fall-off reaction
H2/2/ H2O/5/ CO/2/ CO2/3/
C2H5OH(+M)<=>C2H4+H2O(+M) 1.320E+05 2.520 6.066E+04
!REV/ 1.165E-02 4.190 4.874E+04 /
LOW / 3.0900E+55 -1.0920E+01 6.2644E+04 /
TROE / 8.9700E-01 1.0000E+10 1.0000E+00 5.0000E+09 / !Troe Fall-off reaction
H2O/5/
C2H5OH(+M)<=>CH3CHO+H2(+M) 7.240E+11 0.095 9.101E+04
!REV/ 4.912E+07 0.994 7.496E+04 /
LOW / 4.4600E+87 -1.9420E+01 1.1558E+05 /
TROE / 9.0000E-01 9.0000E+02 1.1000E+03 3.5000E+03 / !Troe Fall-off reaction
H2O/5/
C2H5OH+O2<=>PC2H4OH+HO2 2.000E+13 0.000 5.280E+04
REV/ 2.192E+10 0.278 4.430E+02 /
C2H5OH+O2<=>SC2H4OH+HO2 1.500E+13 0.000 5.015E+04
REV/ 1.946E+11 0.089 4.879E+03 /
C2H5OH+OH<=>PC2H4OH+H2O 1.810E+11 0.400 7.170E+02
REV/ 4.012E+08 0.920 1.794E+04 /
C2H5OH+OH<=>SC2H4OH+H2O 5.560E+10 0.500 -3.800E+02
REV/ 1.458E+09 0.831 2.393E+04 /
C2H5OH+OH<=>C2H5O+H2O 1.500E+10 0.800 2.534E+03
REV/ 7.320E+09 0.906 1.721E+04 /
C2H5OH+H<=>PC2H4OH+H2 1.880E+03 3.200 7.150E+03
REV/ 3.930E-01 3.826 9.484E+03 /
C2H5OH+H<=>SC2H4OH+H2 1.790E+05 2.530 3.420E+03
REV/ 4.429E+02 2.967 1.284E+04 /
C2H5OH+H<=>C2H5O+H2 5.360E+04 2.530 4.405E+03
REV/ 2.467E+03 2.742 4.188E+03 /
C2H5OH+HO2<=>PC2H4OH+H2O2 2.379E+04 2.550 1.649E+04
REV/ 2.877E+03 2.481 2.827E+03 /
C2H5OH+HO2<=>SC2H4OH+H2O2 6.000E+12 0.000 1.600E+04
REV/ 8.589E+12 -0.258 9.419E+03 /
C2H5OH+HO2<=>C2H5O+H2O2 2.500E+12 0.000 2.400E+04
REV/ 6.658E+13 -0.483 7.782E+03 /
C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.230E+04 2.550 1.575E+04
REV/ 2.894E+04 2.036 4.880E+02 /
C2H5OH+CH3O2<=>SC2H4OH+CH3O2H 8.200E+03 2.550 1.075E+04
REV/ 2.284E+05 1.847 2.574E+03 /
C2H5OH+CH3O2<=>C2H5O+CH3O2H 2.500E+12 0.000 2.400E+04
REV/ 1.295E+15 -0.927 6.187E+03 /
C2H5OH+O<=>PC2H4OH+OH 9.690E+02 3.230 4.658E+03
REV/ 1.052E-01 3.837 5.580E+03 /
C2H5OH+O<=>SC2H4OH+OH 1.450E+05 2.470 8.760E+02
REV/ 1.862E+02 2.888 8.884E+03 /
C2H5OH+O<=>C2H5O+OH 1.460E-03 4.730 1.727E+03
REV/ 3.488E-05 4.924 9.800E+01 /
C2H5OH+CH3<=>PC2H4OH+CH4 3.300E+02 3.300 1.229E+04
REV/ 6.294E+01 3.480 1.616E+04 /
C2H5OH+CH3<=>SC2H4OH+CH4 1.993E+01 3.370 7.634E+03
REV/ 4.498E+01 3.361 1.859E+04 /
C2H5OH+CH3<=>C2H5O+CH4 2.035E+00 3.570 7.721E+03
REV/ 8.545E+01 3.336 9.044E+03 /
C2H5OH+C2H5<=>PC2H4OH+C2H6 5.000E+10 0.000 1.340E+04
REV/ 6.995E+10 0.000 2.699E+04 /
C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+10 0.000 1.040E+04
REV/ 6.995E+10 0.000 2.399E+00 /
SC2H4OH+M<=>CH3CHO+H+M 1.000E+14 0.000 2.500E+04
REV/ 2.742E+12 0.462 -4.700E+02 /
SC2H4OH+O2<=>CH3CHO+HO2 3.810E+06 2.000 1.641E+03
REV/ 2.190E+05 2.390 2.504E+04 /
PC2H4OH<=>C2H4+OH 1.047E+25 -3.990 3.039E+04
REV/ 4.170E+20 -2.840 1.240E+03 /
O2C2H4OH<=>PC2H4OH+O2 3.900E+16 -1.000 3.000E+04
REV/ 1.200E+11 0.000 -1.100E+03 /
O2C2H4OH<=>OH+CH2O+CH2O 3.125E+09 0.000 1.890E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ACETONE/PROPANONE CH3COCH3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3COCH3(+M)<=>CH3CO+CH3(+M) 7.108E+21 -1.570 8.468E+04
!REV/ 1.000E+13 0.000 3.000E+00 /
LOW / 7.0130E+89 -2.0380E+01 1.0715E+05 /
TROE / 8.6300E-01 1.0000E+10 4.1640E+02 3.2900E+09 / !Troe Fall-off reaction
CH3COCH3+OH<=>CH3COCH2+H2O 1.250E+05 2.483 4.450E+02
REV/ 8.620E+04 2.322 2.471E+04 /
CH3COCH3+H<=>CH3COCH2+H2 9.800E+05 2.430 5.160E+03
REV/ 6.374E+04 2.375 1.453E+04 /
CH3COCH3+O<=>CH3COCH2+OH 5.130E+11 0.211 4.890E+03
REV/ 1.732E+10 0.137 1.285E+04 /
CH3COCH3+CH3<=>CH3COCH2+CH4 3.960E+11 0.000 9.784E+03
REV/ 2.350E+13 -0.501 2.069E+04 /
CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340E+11 0.000 6.460E+03
REV/ 6.060E+11 -0.268 1.606E+04 /
CH3COCH3+O2<=>CH3COCH2+HO2 6.030E+13 0.000 4.850E+04
REV/ 2.057E+13 -0.403 3.181E+03 /
CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700E+13 0.000 2.046E+04
REV/ 6.397E+14 -0.750 1.383E+04 /
CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700E+13 0.000 2.046E+04
REV/ 1.245E+16 -1.195 1.223E+04 /
CH3COCH2<=>CH2CO+CH3 1.000E+14 0.000 3.100E+04
REV/ 1.000E+11 0.000 6.000E+03 /
CH3COCH2O2<=>CH3COCH2+O2 2.021E+15 -0.956 2.446E+04
REV/ 1.200E+11 0.000 -1.100E+03 /
CH3COCH3+CH3COCH2O2<=>CH3COCH2+CH3COCH2O2H 1.000E+11 0.000 5.000E+03
REV/ 1.995E+10 0.000 1.000E+04 /
CH2O+CH3COCH2O2<=>HCO+CH3COCH2O2H 1.288E+11 0.000 9.000E+03
REV/ 2.512E+10 0.000 1.010E+04 /
HO2+CH3COCH2O2<=>CH3COCH2O2H+O2 1.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH3COCH2O2H<=>CH3COCH2O+OH 1.000E+16 0.000 4.300E+04
REV/ 4.242E+08 1.740 -4.342E+03 /
CH3COCH2O<=>CH3CO+CH2O 3.732E+20 -2.176 1.726E+04
REV/ 1.000E+11 0.000 1.190E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ACROLEINE/PROPENAL C2H3CO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H3CHO<=>C2H3+HCO 2.003E+24 -2.135 1.034E+05
REV/ 1.810E+13 0.000 0.000E+00 /
C2H3CHO+H<=>C2H3CO+H2 1.340E+13 0.000 3.300E+03
REV/ 3.311E+10 0.613 2.268E+04 /
C2H3CHO+O<=>C2H3CO+OH 5.940E+12 0.000 1.868E+03
REV/ 7.618E+09 0.594 1.984E+04 /
C2H3CHO+OH<=>C2H3CO+H2O 9.240E+06 1.500 -9.620E+02
REV/ 2.420E+05 2.007 3.331E+04 /
C2H3CHO+O2<=>C2H3CO+HO2 1.005E+13 0.000 4.070E+04
REV/ 1.302E+11 0.265 5.391E+03 /
C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+12 0.000 1.192E+04
REV/ 4.303E+12 -0.082 1.530E+04 /
C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+06 1.780 5.911E+03
REV/ 5.878E+06 1.947 2.683E+04 /
C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+12 0.000 8.440E+03
REV/ 1.000E+13 0.000 2.800E+04 /
C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+12 0.000 3.300E+03
REV/ 5.304E+10 0.401 2.291E+04 /
C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+12 0.000 1.192E+04
REV/ 8.371E+13 -0.527 1.371E+04 /
C2H3CO<=>C2H3+CO 1.370E+21 -2.179 3.941E+04
REV/ 1.510E+11 0.000 4.810E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPANAL C2H5CHO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H5CHO<=>C2H5+HCO 1.496E+27 -3.205 8.704E+04
REV/ 1.810E+13 0.000 0.000E+00 /
C2H5CHO+H<=>C2H5CO+H2 4.000E+13 0.000 4.200E+03
REV/ 2.377E+10 0.654 1.813E+04 /
C2H5CHO+O<=>C2H5CO+OH 5.000E+12 0.000 1.790E+03
REV/ 1.542E+09 0.636 1.431E+04 /
C2H5CHO+OH<=>C2H5CO+H2O 2.690E+10 0.760 -3.400E+02
REV/ 1.695E+08 1.308 2.848E+04 /
C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+06 1.780 5.911E+03
REV/ 1.414E+06 1.988 2.138E+04 /
C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+12 0.000 1.360E+04
REV/ 9.626E+11 -0.041 1.153E+04 /
C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+12 0.000 3.300E+03
REV/ 1.276E+10 0.442 1.746E+04 /
C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+12 0.000 1.192E+04
REV/ 2.013E+13 -0.485 8.260E+03 /
C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+12 0.000 8.000E+03
REV/ 6.432E+12 -0.028 1.970E+04 /
C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026E+11 0.000 3.300E+03
REV/ 3.020E+11 0.000 1.816E+04 /
C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H 3.010E+12 0.000 1.192E+04
REV/ 2.017E+13 -0.486 8.264E+03 /
C2H5CHO+O2<=>C2H5CO+HO2 1.005E+13 0.000 4.070E+04
REV/ 3.131E+10 0.306 -5.800E+01 /
C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H 3.010E+12 0.000 1.192E+04
REV/ 1.651E+12 0.012 1.263E+04 /
C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+12 0.000 8.440E+03
REV/ 3.198E+12 0.148 3.013E+04 /
C2H5CO<=>C2H5+CO 2.460E+23 -3.208 1.755E+04
REV/ 1.510E+11 0.000 4.810E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! DIMETHYLETHER CH3OCH3 REACTION SET
! LI ET AL. , HEALY ET AL.
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3OCH3(+M)<=>CH3+CH3O(+M) 7.250E+21 -0.940 8.025E+04
!REV/ 2.239E+13 0.617 -2.877E+03 /
LOW / 3.5000E+60 -1.1560E+01 1.0100E+05 /
TROE / 1.8300E-01 1.3000E+00 1.3000E+04 6.7100E+09 / !Troe Fall-off reaction
CH3OCH3+OH<=>CH3OCH2+H2O 6.324E+06 2.000 -6.517E+02
REV/ 7.853E+04 2.236 2.121E+04 /
CH3OCH3+H<=>CH3OCH2+H2 7.721E+06 2.090 3.384E+03
REV/ 9.042E+03 2.432 1.036E+04 /
CH3OCH3+O<=>CH3OCH2+OH 7.750E+08 1.360 2.250E+03
REV/ 4.712E+05 1.683 7.810E+03 /
CH3OCH3+HO2<=>CH3OCH2+H2O2 1.680E+13 0.000 1.769E+04
REV/ 1.138E+13 -0.353 8.657E+03 /
CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H 1.680E+13 0.000 1.769E+04
REV/ 2.215E+14 -0.798 7.062E+03 /
CH3OCH3+CH3<=>CH3OCH2+CH4 1.445E-06 5.730 5.700E+03
REV/ 1.544E-06 5.626 1.421E+04 /
CH3OCH3+O2<=>CH3OCH2+HO2 4.100E+13 0.000 4.491E+04
REV/ 2.518E+11 -0.006 -2.806E+03 /
CH3OCH3+CH3O<=>CH3OCH2+CH3OH 6.020E+11 0.000 4.074E+03
REV/ 7.383E+10 -0.270 1.026E+04 /
CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H 5.000E+12 0.000 1.769E+04
REV/ 6.428E+13 -0.794 7.258E+03 /
CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO 4.425E+04 2.600 1.391E+04
REV/ 1.723E+06 1.746 5.832E+03 /
CH3OCH3+OCHO<=>CH3OCH2+HOCHO 1.000E+13 0.000 1.769E+04
REV/ 7.195E+12 -0.314 3.313E+04 /
CH3OCH2<=>CH2O+CH3 1.600E+13 0.000 2.550E+04
REV/ 2.601E+05 1.879 1.667E+04 /
CH3OCH2+CH3O<=>CH3OCH3+CH2O 2.410E+13 0.000 0.000E+00
REV/ 1.250E+14 0.320 7.854E+04 /
CH3OCH2+CH2O<=>CH3OCH3+HCO 5.490E+03 2.800 5.862E+03
REV/ 2.768E+04 2.745 1.408E+04 /
CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO 1.260E+12 0.000 8.499E+03
REV/ 7.746E+11 0.280 1.698E+04 /
CH3OCH2O2<=>CH3OCH2+O2 4.439E+19 -1.594 3.624E+04
REV/ 2.000E+12 0.000 0.000E+00 /
CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO 1.000E+12 0.000 1.166E+04
REV/ 6.482E+13 -0.849 9.455E+03 /
CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
CH3OCH2O2+CH3OCH2O2<=>O2+CH3OCH2O+CH3OCH2O 2.210E+23 -4.500 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH3OCH2O2<=>CH2OCH2O2H 6.000E+10 0.000 2.158E+04
REV/ 1.248E+12 -0.765 1.112E+04 /
CH3OCH2O2H<=>CH3OCH2O+OH 2.106E+22 -2.124 4.383E+04
REV/ 2.000E+13 0.000 0.000E+00 /
CH2OCH2O2H<=>OH+CH2O+CH2O 1.500E+13 0.000 2.076E+04
REV/ 0.000E+00 0.000 0.000E+00 /
CH3OCH2O<=>CH3O+CH2O 4.384E+19 -2.014 2.519E+04
REV/ 1.000E+11 0.000 1.190E+04 /
CH3OCH2O+O2<=>CH3OCHO+HO2 5.000E+10 0.000 5.000E+02
REV/ 1.086E+10 -0.020 4.648E+04 /
CH3OCH2O<=>CH3OCHO+H 6.060E+12 0.056 8.218E+03
REV/ 1.000E+13 0.000 7.838E+03 /
O2CH2OCH2O2H<=>CH2OCH2O2H+O2 1.924E+19 -1.622 3.627E+04
REV/ 7.000E+11 0.000 0.000E+00 /
O2CH2OCH2O2H<=>HO2CH2OCHO+OH 4.000E+10 0.000 1.858E+04
REV/ 5.041E+03 1.416 5.964E+04 /
HO2CH2OCHO<=>OCH2OCHO+OH 2.000E+16 0.000 4.050E+04
REV/ 1.183E+08 1.934 -3.952E+03 /
! Dooley et al. 2010
CH2O+OCHO<=>OCH2OCHO 3.890E+11 0.000 2500.0 !CH2O+VINYL RAUK ET AL. IMPORTANT: DO NOT DISCARD IN SUBMECHANISM, THIS REACTION IS ALSO DESCRIBED IN DME OXIDATION.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! FORMIC ACID HOCHO REACTION SET
! LI ET AL. , HEALY ET AL.
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
HOCH2O<=>CH2O+OH 2.056E+21 -2.336 25730.0
REV/ 4.500E+15 -1.100 0.0 /
HOCH2O<=>HOCHO+H 1.000E+14 0.000 14900.0
REV/ 1.123E+15 -0.295 11500.0 /
HOCHO<=>CO+H2O 2.450E+12 0.000 60470.0
REV/ 2.255E+03 2.093 52890.0 /
HOCHO<=>CO2+H2 2.950E+09 0.000 48520.0
REV/ 6.772E+05 1.008 51470.0 /
HOCHO<=>HCO+OH 3.471E+22 -1.542 110700.0
REV/ 1.000E+14 0.000 0.0 /
HOCHO+O2<=>OCHO+HO2 4.101E+12 -0.308 59880.0
REV/ 3.500E+10 0.000 -3275.0 /
HOCHO+OH<=>H2O+CO2+H 2.620E+06 2.060 916.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+OH<=>H2O+CO+OH 1.850E+07 1.510 -962.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+H<=>H2+CO2+H 4.240E+06 2.100 4868.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+H<=>H2+CO+OH 6.030E+13 -0.350 2988.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+CH3<=>CH4+CO+OH 3.900E-07 5.800 2200.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+HO2<=>OCHO+H2O2 2.549E+12 0.040 34470.0
REV/ 2.400E+12 0.000 10000.0 /
HOCHO+HO2<=>H2O2+CO+OH 1.000E+12 0.000 11920.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+O<=>CO+OH+OH 1.770E+18 -1.900 2975.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+HCO<=>CH2O+OCHO 8.584E+11 0.040 2.675E+04
REV/ 5.600E+12 0.000 13600.0 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPANE C3H8 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H8(+M)<=>CH3+C2H5(+M) 1.290E+37 -5.840 9.738E+04
!REV/ 1.179E+27 -3.993 7.323E+03 /
LOW / 5.6400E+74 -1.5740E+01 9.8714E+04 /
TROE / 3.1000E-01 5.0000E+01 3.0000E+03 9.0000E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C3H8<=>NC3H7+H 3.750E+17 -0.357 1.012E+05
REV/ 1.000E+14 0.000 0.000E+00 /
C3H8<=>IC3H7+H 2.377E+18 -0.671 9.868E+04
REV/ 1.000E+14 0.000 0.000E+00 /
C3H8+O2<=>IC3H7+HO2 2.000E+13 0.000 4.964E+04
REV/ 1.764E+09 0.599 -1.690E+02 /
C3H8+O2<=>NC3H7+HO2 6.000E+13 0.000 5.229E+04
REV/ 3.354E+10 0.285 -5.900E+01 /
H+C3H8<=>H2+IC3H7 1.300E+06 2.400 4.471E+03
REV/ 2.186E+01 3.347 9.351E+03 /
H+C3H8<=>H2+NC3H7 3.490E+05 2.690 6.450E+03
REV/ 3.720E+01 3.323 8.790E+03 /
C3H8+O<=>IC3H7+OH 5.490E+05 2.500 3.140E+03
REV/ 4.793E+00 3.428 6.608E+03 /
C3H8+O<=>NC3H7+OH 3.710E+06 2.400 5.505E+03
REV/ 2.053E+02 3.014 6.433E+03 /
C3H8+OH<=>NC3H7+H2O 1.054E+10 0.970 1.586E+03
REV/ 1.191E+07 1.497 1.882E+04 /
C3H8+OH<=>IC3H7+H2O 4.670E+07 1.610 -3.500E+01
REV/ 8.327E+03 2.451 1.974E+04 /
C3H8+HO2<=>IC3H7+H2O2 6.320E+01 3.370 1.372E+04
REV/ 6.149E-01 3.622 2.598E+03 /
C3H8+HO2<=>NC3H7+H2O2 4.080E+01 3.590 1.716E+04
REV/ 2.516E+00 3.528 3.500E+03 /
CH3+C3H8<=>CH4+IC3H7 6.400E+04 2.170 7.520E+03
REV/ 9.819E+02 2.671 1.394E+04 /
CH3+C3H8<=>CH4+NC3H7 9.040E-01 3.650 7.154E+03
REV/ 8.791E-02 3.837 1.103E+04 /
IC3H7+C3H8<=>NC3H7+C3H8 3.000E+10 0.000 1.290E+04
REV/ 3.000E+10 0.000 1.290E+04 /
C2H3+C3H8<=>C2H4+IC3H7 1.000E+11 0.000 1.040E+04
REV/ 1.310E+11 0.000 1.780E+04 /
C2H3+C3H8<=>C2H4+NC3H7 1.000E+11 0.000 1.040E+04
REV/ 1.310E+11 0.000 1.780E+04 /
C2H5+C3H8<=>C2H6+IC3H7 1.000E+11 0.000 1.040E+04
REV/ 3.630E+10 0.000 9.934E+03 /
C2H5+C3H8<=>C2H6+NC3H7 1.000E+11 0.000 1.040E+04
REV/ 3.630E+10 0.000 9.934E+03 /
C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+11 0.000 2.050E+04
REV/ 5.372E+16 -1.330 1.340E+04 /
C3H8+C3H5-A<=>IC3H7+C3H6 7.940E+11 0.000 1.620E+04
REV/ 5.372E+16 -1.330 9.095E+03 /
C3H8+CH3O<=>NC3H7+CH3OH 3.000E+11 0.000 7.000E+03
REV/ 1.220E+10 0.000 9.182E+03 /
C3H8+CH3O<=>IC3H7+CH3OH 3.000E+11 0.000 7.000E+03
REV/ 1.220E+10 0.000 9.182E+03 /
CH3O2+C3H8<=>CH3O2H+NC3H7 1.386E+00 3.970 1.828E+04
REV/ 1.663E+00 3.463 3.024E+03 /
CH3O2+C3H8<=>CH3O2H+IC3H7 1.019E+01 3.580 1.481E+04
REV/ 1.928E+00 3.387 2.090E+03 /
C2H5O2+C3H8<=>C2H5O2H+NC3H7 1.386E+00 3.970 1.828E+04
REV/ 1.666E+00 3.463 3.028E+03 /
C2H5O2+C3H8<=>C2H5O2H+IC3H7 1.019E+01 3.580 1.481E+04
REV/ 1.931E+00 3.387 2.094E+03 /
NC3H7O2+C3H8<=>NC3H7O2H+NC3H7 1.700E+13 0.000 2.046E+04
REV/ 2.086E+13 -0.510 5.000E+03 /
NC3H7O2+C3H8<=>NC3H7O2H+IC3H7 2.000E+12 0.000 1.700E+04
REV/ 3.871E+11 -0.196 4.080E+03 /
IC3H7O2+C3H8<=>IC3H7O2H+NC3H7 1.700E+13 0.000 2.046E+04
REV/ 2.093E+13 -0.511 5.000E+03 /
IC3H7O2+C3H8<=>IC3H7O2H+IC3H7 2.000E+12 0.000 1.700E+04
REV/ 3.885E+11 -0.197 4.080E+03 /
C3H8+CH3CO3<=>IC3H7+CH3CO3H 2.000E+12 0.000 1.700E+04
REV/ 3.104E+10 0.305 8.650E+03 /
C3H8+CH3CO3<=>NC3H7+CH3CO3H 1.700E+13 0.000 2.046E+04
REV/ 1.673E+12 -0.009 9.570E+03 /
C3H8+O2CHO<=>NC3H7+HO2CHO 5.520E+04 2.550 1.648E+04
REV/ 1.187E-08 5.540 -1.920E+03 /
C3H8+O2CHO<=>IC3H7+HO2CHO 1.475E+04 2.600 1.391E+04
REV/ 7.838E-06 4.650 -3.000E+01 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ISOPROPYL IC3H7 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
IC3H7<=>H+C3H6 6.919E+13 -0.025 3.769E+04
REV/ 2.640E+13 0.000 2.160E+03 /
IC3H7+H<=>C2H5+CH3 2.000E+13 0.000 0.000E+00
REV/ 4.344E+07 1.176 8.620E+03 /
IC3H7+O2<=>C3H6+HO2 4.500E-19 0.000 5.020E+03
REV/ 2.000E-19 0.000 1.750E+04 /
IC3H7+OH<=>C3H6+H2O 2.410E+13 0.000 0.000E+00
REV/ 2.985E+12 0.570 8.382E+04 /
IC3H7+O<=>CH3COCH3+H 4.818E+13 0.000 0.000E+00
REV/ 1.293E+16 -0.190 7.938E+04 /
IC3H7+O<=>CH3CHO+CH3 4.818E+13 0.000 0.000E+00
REV/ 1.279E+11 0.800 8.648E+04 /
IC3H7+C2H5CHO<=>C2H5CO+C3H8 1.700E+12 0.000 8.440E+03
REV/ 1.900E+14 0.000 1.879E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! N-PROPYL NC3H7 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7<=>CH3+C2H4 9.970E+40 -8.600 4.143E+04
REV/ 1.898E+34 -6.990 1.710E+04 /
NC3H7<=>H+C3H6 8.780E+39 -8.100 4.658E+04
REV/ 2.070E+37 -7.390 1.202E+04 /
NC3H7+O2<=>C3H6+HO2 3.000E-19 0.000 3.000E+03
REV/ 2.000E-19 0.000 1.750E+04 /
C2H5CHO+NC3H7<=>C2H5CO+C3H8 1.700E+12 0.000 8.440E+03
REV/ 1.900E+14 0.000 1.879E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPENE C3H6 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H5CHO+C3H5-A<=>C2H5CO+C3H6 1.700E+12 0.000 8.440E+03
REV/ 1.000E+13 0.000 2.800E+04 /
C2H3+CH3(+M)<=>C3H6(+M) 2.500E+13 0.000 0.000E+00
!REV/ 1.000E+22 -1.501 1.027E+05 /
LOW / 4.2700E+58 -1.1940E+01 9.7698E+03 /
TROE / 1.7500E-01 1.3406E+03 6.0000E+04 1.0140E+04 / !Troe Fall-off reaction
C3H6<=>C3H5-A+H 2.010E+61 -13.260 1.185E+05
REV/ 2.041E+61 -13.520 3.061E+04 /
C3H6<=>C3H5-S+H 7.710E+69 -16.090 1.400E+05
REV/ 2.551E+67 -15.867 2.869E+04 /
C3H6<=>C3H5-T+H 5.620E+71 -16.580 1.393E+05
REV/ 4.260E+68 -16.164 3.008E+04 /
C3H6+O<=>C2H5+HCO 1.580E+07 1.760 -1.216E+03
REV/ 9.188E+01 2.725 2.311E+04 /
C3H6+O<=>CH2CO+CH3+H 2.500E+07 1.760 7.600E+01
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6+O<=>CH3CHCO+H+H 2.500E+07 1.760 7.600E+01
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6+O<=>C3H5-A+OH 5.240E+11 0.700 5.884E+03
REV/ 1.104E+11 0.697 2.015E+04 /
C3H6+O<=>C3H5-S+OH 1.200E+11 0.700 8.959E+03
REV/ 8.239E+07 1.180 -2.070E+02 /
C3H6+O<=>C3H5-T+OH 6.030E+10 0.700 7.632E+03
REV/ 9.483E+06 1.373 5.760E+02 /
C3H6+OH<=>C3H5-A+H2O 3.120E+06 2.000 -2.980E+02
REV/ 1.343E+07 1.909 3.027E+04 /
C3H6+OH<=>C3H5-S+H2O 2.110E+06 2.000 2.778E+03
REV/ 2.959E+04 2.393 9.916E+03 /
C3H6+OH<=>C3H5-T+H2O 1.110E+06 2.000 1.451E+03
REV/ 3.565E+03 2.586 1.070E+04 /
C3H6+HO2<=>C3H5-A+H2O2 2.700E+04 2.500 1.234E+04
REV/ 6.341E+06 1.820 1.201E+04 /
C3H6+HO2<=>C3H5-S+H2O2 1.800E+04 2.500 2.762E+04
REV/ 1.377E+04 2.304 3.864E+03 /
C3H6+HO2<=>C3H5-T+H2O2 9.000E+03 2.500 2.359E+04
REV/ 1.577E+03 2.497 1.941E+03 /
C3H6+H<=>C3H5-A+H2 1.730E+05 2.500 2.492E+03
REV/ 7.023E+04 2.515 1.817E+04 /
C3H6+H<=>C3H5-S+H2 8.040E+05 2.500 1.228E+04
REV/ 1.063E+03 2.999 4.526E+03 /
C3H6+H<=>C3H5-T+H2 4.050E+05 2.500 9.794E+03
REV/ 1.227E+02 3.192 4.150E+03 /
C3H6+H<=>C2H4+CH3 2.300E+13 0.000 2.547E+03
REV/ 7.272E+07 1.271 1.120E+04 /
C3H6+O2<=>C3H5-A+HO2 4.000E+12 0.000 3.990E+04
REV/ 8.514E+12 -0.333 8.870E+02 /
C3H6+O2<=>C3H5-S+HO2 2.000E+12 0.000 6.290E+04
REV/ 1.387E+10 0.151 4.590E+02 /
C3H6+O2<=>C3H5-T+HO2 1.400E+12 0.000 6.070E+04
REV/ 2.224E+09 0.344 3.690E+02 /
C3H6+CH3<=>C3H5-A+CH4 2.210E+00 3.500 5.675E+03
REV/ 8.184E+02 3.070 2.289E+04 /
C3H6+CH3<=>C3H5-S+CH4 1.348E+00 3.500 1.285E+04
REV/ 1.626E+00 3.553 6.635E+03 /
C3H6+CH3<=>C3H5-T+CH4 8.400E-01 3.500 1.166E+04
REV/ 2.322E-01 3.746 7.552E+03 /
C3H6+C2H5<=>C3H5-A+C2H6 1.000E+11 0.000 9.800E+03
REV/ 5.369E+05 1.330 1.644E+04 /
C3H6+CH3CO3<=>C3H5-A+CH3CO3H 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
C3H6+CH3O2<=>C3H5-A+CH3O2H 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
C3H6+HO2<=>C3H6O1-2+OH 1.290E+12 0.000 1.490E+04
REV/ 1.000E-10 0.000 0.000E+00 /
C3H6+C2H5O2<=>C3H5-A+C2H5O2H 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
C3H6OH<=>C3H6+OH 4.343E+15 -0.805 2.790E+04
REV/ 9.930E+11 0.000 -9.600E+02 /
HOC3H6O2<=>C3H6OH+O2 2.873E+19 -1.897 3.429E+04
REV/ 1.200E+11 0.000 -1.100E+03 /
HOC3H6O2<=>CH3CHO+CH2O+OH 1.250E+10 0.000 1.890E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ALLYL RADICAL C3H5-A REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H5-A<=>C2H2+CH3 2.397E+48 -9.900 8.208E+04
REV/ 2.610E+46 -9.820 3.695E+04 /
C3H5-A<=>C3H4-A+H 4.194E+13 0.216 6.193E+04
REV/ 2.400E+11 0.690 3.007E+03 /
C3H5-A+HO2<=>C3H5O+OH 7.000E+12 0.000 -1.000E+03
REV/ 1.605E+12 0.060 1.166E+04 /
C3H5-A+CH3O2<=>C3H5O+CH3O 7.000E+12 0.000 -1.000E+03
REV/ 1.990E+15 -0.740 1.702E+04 /
C3H5-A+H<=>C3H4-A+H2 1.232E+03 3.035 2.582E+03
REV/ 2.818E+00 3.784 4.722E+04 /
C3H5-A+CH3<=>C3H4-A+CH4 1.000E+11 0.000 0.000E+00
REV/ 4.921E+12 0.050 4.778E+04 /
C3H5-A+C2H5<=>C2H6+C3H4-A 4.000E+11 0.000 0.000E+00
REV/ 1.802E+12 0.050 4.033E+04 /
C3H5-A+C2H3<=>C2H4+C3H4-A 1.000E+12 0.000 0.000E+00
REV/ 1.624E+13 0.050 4.819E+04 /
C3H5-A+O2<=>C3H4-A+HO2 2.180E+21 -2.850 3.076E+04
REV/ 2.614E+19 -2.449 2.071E+04 /
C3H4-A+C3H6<=>C3H5-A+C3H5-A 4.749E+08 0.734 2.870E+04
REV/ 8.430E+10 0.000 -2.620E+02 /
C3H5-A+C2H5<=>C2H4+C3H6 4.000E+11 0.000 0.000E+00
REV/ 6.937E+16 -1.330 5.280E+04 /
C3H5-A+O2<=>CH2CHO+CH2O 7.140E+15 -1.210 2.105E+04
REV/ 4.944E+16 -1.400 8.862E+04 /
C3H5-A+O2<=>C2H3CHO+OH 2.470E+13 -0.440 2.302E+04
REV/ 1.989E+13 -0.609 7.514E+04 /
C3H5-A+O2<=>C2H2+CH2O+OH 9.720E+29 -5.710 2.145E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! C3H5-S REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H5-S<=>C2H2+CH3 9.598E+39 -8.170 4.203E+04
REV/ 1.610E+40 -8.580 2.033E+04 /
C3H5-S<=>C3H4-P+H 4.187E+15 -0.790 3.748E+04
REV/ 5.800E+12 0.000 3.100E+03 /
C3H5-S+O2<=>CH3CHO+HCO 4.335E+12 0.000 0.000E+00
REV/ 1.611E+17 -1.270 9.653E+04 /
C3H5-S+H<=>C3H4-A+H2 3.333E+12 0.000 0.000E+00
REV/ 7.977E+12 0.110 6.886E+04 /
C3H5-S+CH3<=>C3H4-A+CH4 1.000E+11 0.000 0.000E+00
REV/ 6.253E+12 0.110 6.934E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! C3H5-T REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H5-T<=>C2H2+CH3 2.163E+40 -8.310 4.511E+04
REV/ 1.610E+40 -8.580 2.033E+04 /
C3H5-T<=>C3H4-A+H 3.508E+14 -0.440 4.089E+04
REV/ 8.500E+12 0.000 2.000E+03 /
C3H5-T<=>C3H4-P+H 1.075E+15 -0.600 3.849E+04
REV/ 6.500E+12 0.000 2.000E+03 /
C3H5-T+O2<=>C3H4-A+HO2 1.890E+30 -5.590 1.554E+04
REV/ 3.037E+31 -5.865 2.681E+04 /
C3H5-T+O2<=>CH3COCH2+O 3.810E+17 -1.360 5.580E+03
REV/ 2.000E+11 0.000 1.750E+04 /
C3H5-T+O2<=>CH2O+CH3CO 3.710E+25 -3.960 7.043E+03
REV/ 1.872E+27 -4.430 1.012E+05 /
C3H5-T+H<=>C3H4-P+H2 3.333E+12 0.000 0.000E+00
REV/ 2.138E+16 -0.880 7.105E+04 /
C3H5-T+CH3<=>C3H4-P+CH4 1.000E+11 0.000 0.000E+00
REV/ 1.676E+16 -0.880 7.153E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ALLENE C3H4-A REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H4-A+M<=>C3H3+H+M 1.143E+17 0.000 7.000E+04
REV/ 1.798E+15 -0.380 1.061E+04 /
C3H4-A<=>C3H4-P 1.202E+15 0.000 9.240E+04
REV/ 3.222E+18 -0.990 9.659E+04 /
C3H4-A+O2<=>C3H3+HO2 4.000E+13 0.000 3.916E+04
REV/ 3.170E+11 -0.086 3.110E+02 /
C3H4-A+HO2<=>CH2CO+CH2+OH 4.000E+12 0.000 1.900E+04
REV/ 1.000E+00 0.000 0.000E+00 /
C3H4-A+OH<=>CH2CO+CH3 3.120E+12 0.000 -3.970E+02
REV/ 1.806E+17 -1.380 3.607E+04 /
C3H4-A+OH<=>C3H3+H2O 1.000E+07 2.000 1.000E+03
REV/ 1.602E+05 2.157 3.173E+04 /
C3H4-A+O<=>C2H4+CO 7.800E+12 0.000 1.600E+03
REV/ 3.269E+08 1.252 1.219E+05 /
C3H4-A+O<=>C2H2+CH2O 3.000E-03 4.610 -4.243E+03
REV/ 2.320E+02 3.230 8.119E+04 /
C3H4-A+H<=>C3H3+H2 2.000E+07 2.000 5.000E+03
REV/ 3.022E+04 2.262 2.084E+04 /
C3H4-A+CH3<=>C3H3+CH4 3.670E-02 4.010 6.830E+03
REV/ 5.060E-02 3.826 2.421E+04 /
C3H4-A+C3H5-A<=>C3H3+C3H6 2.000E+11 0.000 7.700E+03
REV/ 2.644E+19 -2.710 4.214E+04 /
C3H4-A+C2H<=>C3H3+C2H2 1.000E+13 0.000 0.000E+00
REV/ 1.420E+16 -1.380 5.382E+04 /
C3H4-A+HO2<=>C2H4+CO+OH 1.000E+12 0.000 1.400E+04
REV/ 1.000E+00 0.000 0.000E+00 /
C3H4-A+HO2<=>C3H3+H2O2 3.000E+13 0.000 1.400E+04
REV/ 1.551E+16 -1.380 4.400E+04 /
C2H2+CH3<=>C3H4-A+H 6.740E+19 -2.080 3.159E+04
REV/ 6.407E+25 -3.345 2.177E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPYNE C3H4-P REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H4-P+M<=>C3H3+H+M 1.143E+17 0.000 7.000E+04
REV/ 6.708E+11 0.610 6.420E+03 /
C3H4-P<=>C2H+CH3 4.200E+16 0.000 1.000E+05
REV/ 1.018E+12 0.610 -1.600E+03 /
C3H4-P+O2<=>HCCO+OH+CH2 1.000E+07 1.500 3.010E+04
REV/ 1.000E+00 0.000 0.000E+00 /
C3H4-P+O2<=>C3H3+HO2 2.000E+13 0.000 4.160E+04
REV/ 6.371E+11 -0.208 1.021E+03 /
C3H4-P+HO2<=>C2H4+CO+OH 3.000E+12 0.000 1.900E+04
REV/ 1.000E+00 0.000 0.000E+00 /
C3H4-P+OH<=>C3H3+H2O 1.000E+07 2.000 1.000E+03
REV/ 6.441E+05 2.034 3.000E+04 /
C3H4-P+OH<=>CH2CO+CH3 5.000E-04 4.500 -1.000E+03
REV/ 1.079E-02 4.110 3.128E+04 /
C3H4-P+O<=>C2H3+HCO 3.200E+12 0.000 2.010E+03
REV/ 2.548E+12 -0.390 3.235E+04 /
C3H4-P+O<=>HCCO+CH3 9.600E+08 1.000 0.000E+00
REV/ 1.430E+04 1.793 2.699E+04 /
C3H4-P+O<=>HCCO+CH2+H 3.200E-19 0.000 2.010E+03
REV/ 1.000E-30 0.000 0.000E+00 /
C3H4-P+O<=>C3H3+OH 7.650E+08 1.500 8.600E+03
REV/ 2.177E+08 1.310 2.247E+04 /
C3H4-P+H<=>C3H3+H2 2.000E+07 2.000 5.000E+03
REV/ 1.215E+05 2.140 1.911E+04 /
C3H4-P+CH3<=>C3H3+CH4 1.500E+00 3.500 5.600E+03
REV/ 8.313E+00 3.195 2.125E+04 /
C3H4-P+C2H<=>C3H3+C2H2 1.000E+12 0.000 0.000E+00
REV/ 5.297E+11 -0.390 4.963E+04 /
C3H4-P+C2H3<=>C3H3+C2H4 1.000E+12 0.000 7.700E+03
REV/ 9.541E+11 -0.390 5.245E+04 /
C3H4-P+C3H5-A<=>C3H3+C3H6 1.000E+12 0.000 7.700E+03
REV/ 4.931E+16 -1.730 3.795E+04 /
C2H2+CH3<=>C3H4-P+H 4.229E+08 1.143 1.209E+04
REV/ 1.000E+14 0.000 4.000E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPARGYL C3H3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H3+O<=>CH2O+C2H 1.000E+13 0.000 0.000E+00
REV/ 5.446E+14 0.000 3.161E+04 /
C3H3+OH<=>C3H2+H2O 1.000E+13 0.000 0.000E+00
REV/ 1.343E+15 0.000 1.568E+04 /
C3H3+O2<=>CH2CO+HCO 3.010E+10 0.000 2.870E+03
REV/ 4.881E+11 0.000 5.947E+04 /
C3H3+CH3<=>C2H5+C2H 4.299E+15 -0.790 4.563E+04
REV/ 1.810E+13 0.000 0.000E+00 /
C3H2+O2<=>HCO+HCCO 5.000E+13 0.000 0.000E+00
REV/ 2.326E+14 -0.214 7.719E+04 /
C3H3+H<=>C3H2+H2 5.000E+13 0.000 0.000E+00
REV/ 5.999E+07 1.365 4.110E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPADIENYLIDENE C3H2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H2+OH<=>C2H2+HCO 5.000E+13 0.000 0.000E+00
REV/ 2.282E+16 -0.254 7.502E+04 /
C3H2+O2<=>HCCO+CO+H 5.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLKETENE CH3CHCO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3CHCO+OH<=>C2H5+CO2 1.730E+12 0.000 -1.010E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3CHCO+OH<=>SC2H4OH+CO 2.000E+12 0.000 -1.010E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3CHCO+H<=>C2H5+CO 4.400E+12 0.000 1.459E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3CHCO+O<=>CH3CHO+CO 3.200E+12 0.000 -4.370E+02
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPOXY RADICALS NC3H7O/IC3H7O REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7+HO2<=>NC3H7O+OH 7.000E+12 0.000 -1.000E+03
REV/ 6.220E+15 -0.692 2.531E+04 /
IC3H7+HO2<=>IC3H7O+OH 7.000E+12 0.000 -1.000E+03
REV/ 1.051E+16 -0.557 2.732E+04 /
CH3O2+NC3H7<=>CH3O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 3.890E+14 -0.394 2.955E+04 /
CH3O2+IC3H7<=>CH3O+IC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 6.573E+14 -0.258 3.156E+04 /
NC3H7O<=>C2H5+CH2O 2.716E+21 -2.449 1.570E+04
REV/ 1.000E+11 0.000 3.496E+03 /
NC3H7O<=>C2H5CHO+H 8.899E+10 0.746 1.980E+04
REV/ 4.000E+12 0.000 6.260E+03 /
IC3H7O<=>CH3+CH3CHO 5.328E+19 -1.696 1.714E+04
REV/ 1.000E+11 0.000 9.256E+03 /
IC3H7O<=>CH3COCH3+H 8.663E+14 -0.483 2.008E+04
REV/ 2.000E+12 0.000 7.270E+03 /
IC3H7O+O2<=>CH3COCH3+HO2 9.090E+09 0.000 3.900E+02
REV/ 1.000E+11 0.000 3.200E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PEROXYPROPYL RADICALS NC3H7O2/IC3H7O2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7O2<=>NC3H7+O2 2.400E+20 -1.616 3.596E+04
REV/ 4.520E+12 0.000 0.000E+00 /
IC3H7O2<=>IC3H7+O2 3.132E+22 -2.167 3.816E+04
REV/ 7.540E+12 0.000 0.000E+00 /
NC3H7O2+CH2O<=>NC3H7O2H+HCO 5.600E+12 0.000 1.360E+04
REV/ 8.000E+11 0.000 1.000E+04 /
NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
NC3H7O2+HO2<=>NC3H7O2H+O2 1.750E+10 0.000 -3.275E+03
REV/ 3.841E+13 -0.795 3.361E+04 /
C2H4+NC3H7O2<=>C2H3+NC3H7O2H 1.130E+13 0.000 3.043E+04
REV/ 3.000E+12 0.000 1.150E+04 /
CH3OH+NC3H7O2<=>CH2OH+NC3H7O2H 6.300E+12 0.000 1.936E+04
REV/ 1.000E+09 0.000 1.000E+04 /
C2H3CHO+NC3H7O2<=>C2H3CO+NC3H7O2H 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
CH4+NC3H7O2<=>CH3+NC3H7O2H 1.120E+13 0.000 2.464E+04
REV/ 7.430E+11 0.000 5.500E+03 /
NC3H7O2+CH3O2<=>NC3H7O+CH3O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
H2+NC3H7O2<=>H+NC3H7O2H 3.010E+13 0.000 2.603E+04
REV/ 4.800E+13 0.000 7.950E+03 /
NC3H7O2+C2H6<=>NC3H7O2H+C2H5 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
NC3H7O2+C2H5CHO<=>NC3H7O2H+C2H5CO 2.000E+11 0.000 9.500E+03
REV/ 5.000E+09 0.000 1.000E+04 /
IC3H7O2+CH2O<=>IC3H7O2H+HCO 5.600E+12 0.000 1.360E+04
REV/ 8.000E+11 0.000 1.000E+04 /
IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
IC3H7O2+HO2<=>IC3H7O2H+O2 1.750E+10 0.000 -3.275E+03
REV/ 3.855E+13 -0.796 3.361E+04 /
C2H4+IC3H7O2<=>C2H3+IC3H7O2H 1.130E+13 0.000 3.043E+04
REV/ 3.000E+12 0.000 1.150E+04 /
CH3OH+IC3H7O2<=>CH2OH+IC3H7O2H 6.300E+12 0.000 1.936E+04
REV/ 1.000E+09 0.000 1.000E+04 /
C2H3CHO+IC3H7O2<=>C2H3CO+IC3H7O2H 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
CH4+IC3H7O2<=>CH3+IC3H7O2H 1.120E+13 0.000 2.464E+04
REV/ 7.430E+11 0.000 5.500E+03 /
IC3H7O2+CH3O2<=>IC3H7O+CH3O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
H2+IC3H7O2<=>H+IC3H7O2H 3.010E+13 0.000 2.603E+04
REV/ 4.800E+13 0.000 7.950E+03 /
IC3H7O2+C2H6<=>IC3H7O2H+C2H5 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC3H7O2+C2H5CHO<=>IC3H7O2H+C2H5CO 2.000E+11 0.000 9.500E+03
REV/ 5.000E+09 0.000 1.000E+04 /
NC3H7O2+CH3CO3<=>NC3H7O+CH3CO2+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
NC3H7O2+C2H5O2<=>NC3H7O+C2H5O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
NC3H7O2+NC3H7O2<=>O2+NC3H7O+NC3H7O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
NC3H7O2+CH3<=>NC3H7O+CH3O 7.000E+12 0.000 -1.000E+03
REV/ 5.303E+12 0.009 2.692E+04 /
NC3H7O2+C2H5<=>NC3H7O+C2H5O 7.000E+12 0.000 -1.000E+03
REV/ 7.540E+14 -0.592 2.933E+04 /
NC3H7O2+IC3H7<=>NC3H7O+IC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 1.286E+15 -0.425 3.000E+04 /
NC3H7O2+NC3H7<=>NC3H7O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 7.612E+14 -0.561 2.800E+04 /
NC3H7O2+C3H5-A<=>NC3H7O+C3H5O 7.000E+12 0.000 -1.000E+03
REV/ 1.964E+11 0.191 1.434E+04 /
IC3H7O2+CH3CO3<=>IC3H7O+CH3CO2+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC3H7O2+C2H5O2<=>IC3H7O+C2H5O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC3H7O2+IC3H7O2<=>O2+IC3H7O+IC3H7O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC3H7O2+NC3H7O2<=>IC3H7O+NC3H7O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC3H7O2+CH3<=>IC3H7O+CH3O 7.000E+12 0.000 -1.000E+03
REV/ 1.145E+11 0.695 2.672E+04 /
IC3H7O2+C2H5<=>IC3H7O+C2H5O 7.000E+12 0.000 -1.000E+03
REV/ 1.628E+13 0.094 2.913E+04 /
IC3H7O2+IC3H7<=>IC3H7O+IC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 2.778E+13 0.261 2.980E+04 /
IC3H7O2+NC3H7<=>IC3H7O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 1.644E+13 0.125 2.780E+04 /
IC3H7O2+C3H5-A<=>IC3H7O+C3H5O 7.000E+12 0.000 -1.000E+03
REV/ 4.242E+09 0.877 1.414E+04 /
IC3H7O2<=>C3H6+HO2 1.196E+43 -9.430 4.153E+04
REV/ 2.302E+33 -7.310 1.671E+04 /
NC3H7O2<=>C3H6+HO2 4.308E+36 -7.500 3.951E+04
REV/ 1.023E+28 -5.617 1.944E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HYDRROPEROXY PROPANE NC3H7O2H/IC3H7O2H REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7O2H<=>NC3H7O+OH 1.500E+16 0.000 4.250E+04
REV/ 1.143E+08 1.719 -4.034E+03 /
IC3H7O2H<=>IC3H7O+OH 9.450E+15 0.000 4.260E+04
REV/ 1.550E+06 2.406 -4.132E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! C3 LOW-TEMPERATURE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7O2<=>C3H6OOH1-2 6.000E+11 0.000 2.685E+04
REV/ 1.117E+08 0.583 1.172E+04 /
NC3H7O2<=>C3H6OOH1-3 1.125E+11 0.000 2.440E+04
REV/ 2.716E+11 -0.507 8.936E+03 /
IC3H7O2<=>C3H6OOH2-1 1.800E+12 0.000 2.940E+04
REV/ 1.122E+10 0.119 1.181E+04 /
IC3H7O2<=>C3H6OOH2-2 1.230E+35 -6.960 4.888E+04
REV/ 2.384E+34 -7.060 4.494E+04 /
C3H6OOH1-2<=>C3H6O1-2+OH 6.000E+11 0.000 2.200E+04
REV/ 1.150E+11 0.490 3.837E+04 /
C3H6OOH1-3<=>C3H6O1-3+OH 7.500E+10 0.000 1.525E+04
REV/ 1.186E+06 1.765 2.871E+04 /
C3H6OOH2-1<=>C3H6O1-2+OH 6.000E+11 0.000 2.200E+04
REV/ 2.780E+08 1.191 3.609E+04 /
C3H6OOH1-2<=>C3H6+HO2 7.834E+15 -1.300 1.595E+04
REV/ 1.000E+11 0.000 1.100E+04 /
C3H6OOH2-1<=>C3H6+HO2 3.239E+18 -2.000 1.897E+04
REV/ 1.000E+11 0.000 1.175E+04 /
C3H6OOH1-3<=>OH+CH2O+C2H4 3.035E+15 -0.790 2.740E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6OOH2-1<=>C2H3OOH+CH3 6.540E+27 -5.140 3.832E+04
REV/ 4.460E+22 -4.240 1.063E+04 /
C3H6OOH1-2<=>C2H4+CH2O+OH 1.310E+33 -7.010 4.812E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6OOH2-2<=>CH3COCH3+OH 9.000E+14 0.000 1.500E+03
REV/ 1.021E+14 0.310 3.675E+04 /
C3H6OOH1-2O2<=>C3H6OOH1-2+O2 2.391E+25 -2.945 4.010E+04
REV/ 5.000E+12 0.000 0.000E+00 /
C3H6OOH1-3O2<=>C3H6OOH1-3+O2 2.853E+20 -1.626 3.569E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C3H6OOH2-1O2<=>C3H6OOH2-1+O2 5.227E+22 -2.244 3.782E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C3H6OOH1-2O2<=>C3KET12+OH 6.000E+11 0.000 2.640E+04
REV/ 9.249E+04 1.329 4.892E+04 /
C3H6OOH1-3O2<=>C3KET13+OH 7.500E+10 0.000 2.140E+04
REV/ 4.101E+03 1.496 4.474E+04 /
C3H6OOH2-1O2<=>C3KET21+OH 3.000E+11 0.000 2.385E+04
REV/ 1.397E+03 1.834 4.975E+04 /
C3H6OOH2-1O2<=>C3H51-2,3OOH 1.125E+11 0.000 2.440E+04
REV/ 2.391E+11 -0.499 8.920E+03 /
C3H6OOH1-2O2<=>C3H51-2,3OOH 9.000E+11 0.000 2.940E+04
REV/ 1.913E+12 -0.499 1.392E+04 /
C3H51-2,3OOH<=>AC3H5OOH+HO2 2.560E+13 -0.490 1.777E+04
REV/ 3.180E+15 -1.160 1.204E+04 /
C3H52-1,3OOH<=>C3H6OOH1-3O2 1.255E+12 -0.360 1.394E+04
REV/ 6.000E+11 0.000 2.685E+04 /
C3H52-1,3OOH<=>AC3H5OOH+HO2 1.150E+14 -0.630 1.725E+04
REV/ 1.564E+11 0.120 1.020E+04 /
C3KET12<=>CH3CHO+HCO+OH 9.450E+15 0.000 4.300E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3KET13<=>CH2O+CH2CHO+OH 1.000E+16 0.000 4.300E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3KET21<=>CH2O+CH3CO+OH 1.000E+16 0.000 4.300E+04
REV/ 0.000E+00 0.000 0.000E+00 /
AC3H5OOH<=>C3H5O+OH 3.880E+19 -1.460 4.537E+04
REV/ 2.000E+13 0.000 0.000E+00 /
C3H5O<=>C2H3CHO+H 1.000E+14 0.000 2.910E+04
REV/ 1.676E+14 -0.156 1.969E+04 /
C3H5O<=>C2H3+CH2O 1.464E+20 -1.968 3.509E+04
REV/ 1.500E+11 0.000 1.060E+04 /
C3H5O+O2<=>C2H3CHO+HO2 1.000E+12 0.000 6.000E+03
REV/ 1.288E+11 0.000 3.200E+04 /
C2H3OOH<=>CH2CHO+OH 8.400E+14 0.000 4.300E+04
REV/ 1.000E+11 0.000 0.000E+00 /
C3H6O1-2<=>C2H4+CH2O 6.000E+14 0.000 6.000E+04
REV/ 2.970E+11 1.000 3.108E+04 /
! Metyloxirane Reactions
C3H6O1-2+OH<=>CH2O+C2H3+H2O 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-2+H<=>CH2O+C2H3+H2 2.630E+07 2.000 5.000E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-2+O<=>CH2O+C2H3+OH 8.430E+13 0.000 5.200E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-2+HO2<=>CH2O+C2H3+H2O2 1.000E+13 0.000 1.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-2+CH3O2<=>CH2O+C2H3+CH3O2H 1.000E+13 0.000 1.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-2+CH3<=>CH2O+C2H3+CH4 2.000E+11 0.000 1.000E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! Oxetane Reactions
C3H6O1-3<=>C2H4+CH2O 6.000E+14 0.000 6.000E+04
REV/ 2.970E+11 0.000 3.108E+04 /
C3H6O1-3+OH<=>CH2O+C2H3+H2O 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+O<=>CH2O+C2H3+OH 8.430E+13 0.000 5.200E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+H<=>CH2O+C2H3+H2 2.630E+07 2.000 5.000E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+CH3O2<=>CH2O+C2H3+CH3O2H 1.000E+13 0.000 1.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+HO2<=>CH2O+C2H3+H2O2 1.000E+13 0.000 1.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+CH3<=>CH2O+C2H3+CH4 2.000E+11 0.000 1.000E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! n-BUTANE C4H10 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H10(+M)<=>C2H5+C2H5(+M) 2.720E+15 0.000 7.561E+04
!REV/ 4.954E+03 2.253 -1.347E+04 /
LOW / 4.7200E+18 0.0000E+00 4.9576E+04 /
TROE / 7.2000E-01 1.5000E+03 1.0000E-10 1.0000E+10 / !Troe Fall-off reaction
C4H10(+M)<=>NC3H7+CH3(+M) 4.280E+14 0.000 6.990E+04
!REV/ 4.763E+04 1.791 -2.005E+04 /
LOW / 5.3400E+17 0.0000E+00 4.2959E+04 /
TROE / 7.2000E-01 1.5000E+03 1.0000E-10 1.0000E+10 / !Troe Fall-off reaction
C4H10<=>PC4H9+H 1.344E+17 -0.356 1.012E+05
REV/ 3.610E+13 0.000 0.000E+00 /
C4H10<=>SC4H9+H 1.975E+18 -0.694 9.872E+04
REV/ 3.610E+13 0.000 0.000E+00 /
C4H10+O2<=>PC4H9+HO2 6.000E+13 0.000 5.234E+04
REV/ 3.377E+10 0.284 -1.900E+01 /
C4H10+O2<=>SC4H9+HO2 4.000E+13 0.000 4.980E+04
REV/ 1.532E+09 0.622 -4.900E+01 /
C4H10+C3H5-A<=>PC4H9+C3H6 7.940E+11 0.000 2.050E+04
REV/ 1.000E+12 0.000 2.000E+04 /
C4H10+C3H5-A<=>SC4H9+C3H6 3.160E+11 0.000 1.640E+04
REV/ 1.000E+12 0.000 2.000E+04 /
C4H10+C2H5<=>PC4H9+C2H6 1.580E+11 0.000 1.230E+04
REV/ 3.560E+10 0.000 1.292E+04 /
C4H10+C2H5<=>SC4H9+C2H6 1.000E+11 0.000 1.040E+04
REV/ 7.120E+10 0.000 9.917E+03 /
C4H10+C2H3<=>PC4H9+C2H4 1.000E+12 0.000 1.800E+04
REV/ 2.570E+12 0.000 2.538E+04 /
C4H10+C2H3<=>SC4H9+C2H4 8.000E+11 0.000 1.680E+04
REV/ 2.050E+12 0.000 2.418E+04 /
C4H10+CH3<=>PC4H9+CH4 9.040E-01 3.650 7.154E+03
REV/ 8.853E-02 3.836 1.102E+04 /
C4H10+CH3<=>SC4H9+CH4 3.020E+00 3.460 5.481E+03
REV/ 2.013E-02 3.984 1.186E+04 /
C4H10+H<=>PC4H9+H2 3.490E+05 2.690 6.450E+03
REV/ 3.746E+01 3.322 8.780E+03 /
C4H10+H<=>SC4H9+H2 2.600E+06 2.400 4.471E+03
REV/ 1.900E+01 3.370 9.311E+03 /
C4H10+OH<=>PC4H9+H2O 1.054E+10 0.970 1.586E+03
REV/ 1.200E+07 1.496 1.881E+04 /
C4H10+OH<=>SC4H9+H2O 9.340E+07 1.610 -3.500E+01
REV/ 7.235E+03 2.474 1.970E+04 /
C4H10+O<=>PC4H9+OH 1.130E+14 0.000 7.850E+03
REV/ 1.480E+13 0.000 1.224E+04 /
C4H10+O<=>SC4H9+OH 5.620E+13 0.000 5.200E+03
REV/ 7.350E+12 0.000 9.590E+03 /
C4H10+HO2<=>PC4H9+H2O2 4.080E+01 3.590 1.716E+04
REV/ 2.534E+00 3.527 3.490E+03 /
C4H10+HO2<=>SC4H9+H2O2 1.264E+02 3.370 1.372E+04
REV/ 5.343E-01 3.645 2.558E+03 /
C4H10+CH3O<=>PC4H9+CH3OH 3.000E+11 0.000 7.000E+03
REV/ 1.220E+10 0.000 5.000E+04 /
C4H10+CH3O<=>SC4H9+CH3OH 6.000E+11 0.000 7.000E+03
REV/ 2.441E+10 0.000 5.000E+04 /
C4H10+C2H5O<=>PC4H9+C2H5OH 3.000E+11 0.000 7.000E+03
REV/ 1.000E+10 0.000 9.000E+03 /
C4H10+C2H5O<=>SC4H9+C2H5OH 6.000E+11 0.000 7.000E+03
REV/ 1.000E+10 0.000 9.000E+03 /
C4H10+PC4H9<=>SC4H9+C4H10 1.000E+11 0.000 1.040E+04
REV/ 1.500E+11 0.000 1.230E+04 /
C4H10+CH3CO3<=>PC4H9+CH3CO3H 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
C4H10+CH3CO3<=>SC4H9+CH3CO3H 1.120E+13 0.000 1.770E+04
REV/ 5.000E+11 0.000 6.500E+03 /
C4H10+O2CHO<=>PC4H9+HO2CHO 1.680E+13 0.000 2.044E+04
REV/ 3.680E+00 2.990 2.505E+03 /
C4H10+O2CHO<=>SC4H9+HO2CHO 1.120E+13 0.000 1.769E+04
REV/ 7.595E+03 2.060 4.266E+03 /
CH3O2+C4H10<=>CH3O2H+PC4H9 1.386E+00 3.970 1.828E+04
REV/ 1.675E+00 3.462 3.016E+03 /
CH3O2+C4H10<=>CH3O2H+SC4H9 2.037E+01 3.580 1.481E+04
REV/ 1.675E+00 3.410 2.050E+03 /
C2H5O2+C4H10<=>C2H5O2H+PC4H9 4.080E+01 3.590 1.716E+04
REV/ 4.938E+01 3.082 1.899E+03 /
C2H5O2+C4H10<=>C2H5O2H+SC4H9 1.264E+02 3.370 1.372E+04
REV/ 1.041E+01 3.200 9.670E+02 /
NC3H7O2+C4H10<=>NC3H7O2H+PC4H9 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
NC3H7O2+C4H10<=>NC3H7O2H+SC4H9 1.120E+13 0.000 1.770E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC3H7O2+C4H10<=>IC3H7O2H+PC4H9 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC3H7O2+C4H10<=>IC3H7O2H+SC4H9 1.120E+13 0.000 1.770E+04
REV/ 5.000E+11 0.000 6.500E+03 /
PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 2.000E+12 0.000 1.700E+04
REV/ 5.000E+11 0.000 6.500E+03 /
PC4H9O2+C4H10<=>PC4H9O2H+PC4H9 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
PC4H9O2+C4H10<=>PC4H9O2H+SC4H9 1.120E+13 0.000 1.770E+04
REV/ 5.000E+11 0.000 6.500E+03 /
SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 2.000E+12 0.000 1.700E+04
REV/ 5.000E+11 0.000 6.500E+03 /
SC4H9O2+C4H10<=>SC4H9O2H+PC4H9 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
SC4H9O2+C4H10<=>SC4H9O2H+SC4H9 1.120E+13 0.000 1.770E+04
REV/ 5.000E+11 0.000 6.500E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BUTYL RADICALS PC4H9/SC4H9 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
PC4H9<=>SC4H9 3.560E+10 0.880 3.730E+04
REV/ 2.423E+09 1.218 3.981E+04 /
DUP
PC4H9<=>SC4H9 3.800E+10 0.670 3.660E+04
REV/ 2.586E+09 1.008 3.911E+04 /
DUP
PC4H9<=>C2H5+C2H4 3.504E+12 0.463 2.947E+04
REV/ 1.320E+04 2.480 6.130E+03 /
SC4H9<=>C3H6+CH3 4.803E+10 1.044 3.035E+04
REV/ 1.760E+04 2.480 6.130E+03 /
PC4H9<=>C4H8-1+H 2.622E+12 0.253 3.570E+04
REV/ 2.500E+11 0.510 2.620E+03 /
SC4H9<=>C4H8-2+H 2.844E+11 0.337 3.552E+04
REV/ 2.500E+11 0.510 2.620E+03 /
SC4H9<=>C4H8-1+H 3.027E+11 0.591 3.682E+04
REV/ 4.240E+11 0.510 1.230E+03 /
PC4H9+O2<=>C4H8-1+HO2 8.370E-01 3.590 1.196E+04
REV/ 1.672E-01 3.775 2.775E+04 /
SC4H9+O2<=>C4H8-1+HO2 5.350E-01 3.710 9.322E+03
REV/ 1.571E+00 3.557 2.260E+04 /
SC4H9+O2<=>C4H8-2+HO2 8.370E-01 3.590 1.196E+04
REV/ 1.542E+00 3.691 2.793E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 1-BUTENE C4H8-1 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H8-1<=>C3H5-A+CH3 5.081E+19 -1.256 7.651E+04
REV/ 1.350E+13 0.000 0.000E+00 /
C4H8-1<=>C2H3+C2H5 2.882E+23 -1.990 1.016E+05
REV/ 9.000E+12 0.000 0.000E+00 /
C4H8-1<=>H+C4H71-3 3.724E+14 -0.111 8.520E+04
REV/ 5.000E+13 0.000 0.000E+00 /
C4H8-1+O2<=>C4H71-3+HO2 2.000E+13 0.000 3.719E+04
REV/ 4.653E+12 0.070 -1.680E+02 /
C4H8-1+O<=>C4H71-3+OH 1.750E+11 0.700 5.884E+03
REV/ 4.875E+09 1.068 2.284E+04 /
C4H8-2+O<=>C4H71-3+OH 2.190E+11 0.810 7.550E+03
REV/ 9.722E+09 0.924 2.181E+04 /
C4H8-1+H<=>C4H71-3+H2 1.730E+05 2.500 2.492E+03
REV/ 9.284E+03 2.887 2.086E+04 /
C4H8-1+OH<=>C4H71-3+H2O 3.120E+06 2.000 -2.980E+02
REV/ 1.775E+06 2.281 3.296E+04 /
C4H8-1+CH3<=>C4H71-3+CH4 2.210E+00 3.500 5.675E+03
REV/ 1.082E+02 3.441 2.558E+04 /
C4H8-1+HO2<=>C4H71-3+H2O2 2.700E+04 0.700 5.884E+03
REV/ 8.383E+05 0.392 8.246E+03 /
C4H8-1+CH3O2<=>C4H71-3+CH3O2H 2.700E+04 0.700 5.884E+03
REV/ 1.631E+07 -0.053 6.651E+03 /
C4H8-1+CH3O<=>C4H71-3+CH3OH 4.000E+01 2.900 8.609E+03
REV/ 2.470E+02 2.670 2.700E+04 /
C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H 1.000E+11 0.000 8.000E+03
REV/ 2.000E+10 0.000 1.000E+04 /
C4H8-1+C3H5-A<=>C4H71-3+C3H6 7.900E+10 0.000 1.240E+04
REV/ 1.000E+11 0.000 1.750E+04 /
C4H8-1+C4H6<=>C4H71-3+C4H71-3 2.350E+12 0.000 4.672E+04
REV/ 1.600E+12 0.000 0.000E+00 /
C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
C4H8-1+NC3H7O2<=>C4H71-3+NC3H7O2H 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
C4H8-1+IC3H7O2<=>C4H71-3+IC3H7O2H 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
C4H8-1+PC4H9O2<=>C4H71-3+PC4H9O2H 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
C4H8-1+SC4H9O2<=>C4H71-3+SC4H9O2H 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
C4H8-1+H<=>C4H71-4+H2 6.651E+05 2.540 6.756E+03
REV/ 3.045E+04 2.540 1.103E+04 /
C4H8-1+OH<=>C4H71-4+H2O 5.270E+09 0.970 1.586E+03
REV/ 1.044E+09 0.970 2.101E+04 /
C4H8-1+CH3<=>C4H71-4+CH4 4.520E-01 3.650 7.154E+03
REV/ 5.405E-01 3.650 1.191E+04 /
C4H8-1+HO2<=>C4H71-4+H2O2 2.380E+03 2.550 1.649E+04
REV/ 2.800E+03 2.220 4.460E+03 /
C4H8-1+CH3O2<=>C4H71-4+CH3O2H 2.380E+03 2.550 1.649E+04
REV/ 5.831E+03 2.040 1.440E+03 /
C4H8-1+CH3O<=>C4H71-4+CH3OH 2.170E+11 0.000 6.458E+03
REV/ 4.789E+09 0.020 9.002E+03 /
C4H8-1+H<=>C4H71-1+H2 7.810E+05 2.500 1.229E+04
REV/ 2.213E+05 2.360 6.469E+03 /
C4H8-1+H<=>C4H71-2+H2 3.900E+05 2.500 5.821E+03
REV/ 2.558E+04 2.550 2.125E+03 /
C4H8-1+OH<=>C4H71-1+H2O 9.000E+05 2.000 2.500E+03
REV/ 1.133E+04 2.401 9.815E+03 /
C4H8-1+OH<=>C4H71-2+H2O 2.220E+06 2.000 1.451E+03
REV/ 6.304E+05 2.050 1.291E+04 /
C4H8-1+CH3O2<=>C4H8O1-2+CH3O 1.000E+12 0.000 1.434E+04
REV/ 0.000E+00 0.000 0.000E+00 /
PC4H8OH<=>C4H8-1+OH 1.079E+16 -0.699 2.809E+04
REV/ 4.750E+12 0.000 -7.820E+02 /
C4H8OH-1O2<=>PC4H8OH+O2 6.753E+20 -1.944 3.552E+04
REV/ 2.000E+12 0.000 0.000E+00 /
C4H8OH-1O2<=>C2H5CHO+CH2O+OH 1.000E+16 0.000 2.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 2-BUTENE C4H8-2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H8-2<=>H+C4H71-3 2.337E+14 0.143 8.789E+04
REV/ 5.000E+13 0.000 0.000E+00 /
C4H8-2+O2<=>C4H71-3+HO2 4.000E+13 0.000 3.939E+04
REV/ 1.350E+13 -0.180 -9.240E+02 /
C4H8-2+H<=>C4H71-3+H2 4.440E+04 2.810 4.414E+03
REV/ 3.797E+03 2.943 2.008E+04 /
C4H8-2+OH<=>C4H71-3+H2O 5.100E+08 1.400 1.250E+03
REV/ 4.624E+08 1.427 3.181E+04 /
C4H8-2+CH3<=>C4H71-3+CH4 7.140E+00 3.570 7.642E+03
REV/ 5.571E+02 3.257 2.485E+04 /
C4H8-2+HO2<=>C4H71-3+H2O2 5.940E+04 2.570 1.614E+04
REV/ 2.939E+06 2.008 1.581E+04 /
C4H8-2+CH3O2<=>C4H71-3+CH3O2H 5.940E+04 2.570 1.614E+04
REV/ 5.718E+07 1.563 1.421E+04 /
C4H8-2+CH3O<=>C4H71-3+CH3OH 1.800E+01 2.950 1.199E+04
REV/ 1.612E+02 2.470 2.742E+04 /
C4H8-2+C2H5O2<=>C4H71-3+C2H5O2H 3.200E+12 0.000 1.490E+04
REV/ 1.585E+11 0.000 1.470E+04 /
C4H8-2+NC3H7O2<=>C4H71-3+NC3H7O2H 3.200E+12 0.000 1.490E+04
REV/ 1.585E+11 0.000 1.470E+04 /
C4H8-2+IC3H7O2<=>C4H71-3+IC3H7O2H 3.200E+12 0.000 1.490E+04
REV/ 1.585E+11 0.000 1.470E+04 /
C4H8-2+PC4H9O2<=>C4H71-3+PC4H9O2H 3.200E+12 0.000 1.490E+04
REV/ 1.585E+11 0.000 1.470E+04 /
C4H8-2+SC4H9O2<=>C4H71-3+SC4H9O2H 3.200E+12 0.000 1.490E+04
REV/ 1.585E+11 0.000 1.470E+04 /
C4H8-1+HO2<=>C4H8O1-2+OH 1.000E+12 0.000 1.434E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8-2+HO2<=>C4H8O2-3+OH 5.620E+11 0.000 1.231E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8-2+CH3O2<=>C4H8O2-3+CH3O 5.620E+11 0.000 1.231E+04
REV/ 0.000E+00 0.000 0.000E+00 /
SC4H8OH<=>C4H8-2+OH 3.379E+17 -1.253 2.992E+04
REV/ 4.750E+12 0.000 -7.820E+02 /
C4H8OH-2O2<=>SC4H8OH+O2 7.686E+20 -1.968 3.551E+04
REV/ 2.000E+12 0.000 0.000E+00 /
C4H8OH-2O2<=>OH+CH3CHO+CH3CHO 1.000E+16 0.000 2.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BUTENYL RADICALS C4H7 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H71-1<=>C2H2+C2H5 1.066E+15 -0.560 3.032E+04
REV/ 2.000E+11 0.000 7.800E+03 /
C4H71-2<=>C3H4-A+CH3 9.589E+14 -0.710 3.126E+04
REV/ 2.000E+11 0.000 7.800E+03 /
C4H71-4<=>C2H4+C2H3 8.766E+12 -0.220 3.629E+04
REV/ 2.000E+11 0.000 7.800E+03 /
C4H72-2<=>C3H4-P+CH3 6.326E+10 0.520 3.002E+04
REV/ 1.000E+11 0.000 7.800E+03 /
C4H71-3<=>C4H6+H 1.200E+14 0.000 4.930E+04
REV/ 4.000E+13 0.000 1.300E+03 /
C4H71-3+C2H5<=>C4H8-1+C2H4 2.590E+12 0.000 -1.310E+02
REV/ 1.149E+13 0.060 4.944E+04 /
C4H71-3+CH3O<=>C4H8-1+CH2O 2.410E+13 0.000 0.000E+00
REV/ 2.482E+12 0.280 6.633E+04 /
C4H71-3+O<=>C2H3CHO+CH3 6.030E+13 0.000 0.000E+00
REV/ 3.385E+15 -0.780 8.163E+04 /
C4H71-3+HO2<=>C4H7O+OH 9.640E+12 0.000 0.000E+00
REV/ 7.290E+15 -1.090 1.553E+04 /
C4H71-3+CH3O2<=>C4H7O+CH3O 9.640E+12 0.000 0.000E+00
REV/ 7.120E+17 -1.670 2.029E+04 /
C3H5-A+C4H71-3<=>C3H6+C4H6 6.310E+12 0.000 0.000E+00
REV/ 1.000E+10 0.000 5.000E+04 /
C4H71-3+O2<=>C4H6+HO2 1.000E+09 0.000 0.000E+00
REV/ 1.000E+11 0.000 1.700E+04 /
H+C4H71-3<=>C4H6+H2 3.160E+13 0.000 0.000E+00
REV/ 1.066E+13 0.000 5.681E+04 /
C2H5+C4H71-3<=>C4H6+C2H6 3.980E+12 0.000 0.000E+00
REV/ 3.211E+12 0.000 4.984E+04 /
C2H3+C4H71-3<=>C2H4+C4H6 3.980E+12 0.000 0.000E+00
REV/ 1.157E+13 0.000 5.771E+04 /
C4H71-3+C2H5O2<=>C4H7O+C2H5O 3.800E+12 0.000 -1.200E+03
REV/ 2.000E+10 0.000 0.000E+00 /
IC3H7O2+C4H71-3<=>IC3H7O+C4H7O 3.800E+12 0.000 -1.200E+03
REV/ 2.000E+10 0.000 0.000E+00 /
NC3H7O2+C4H71-3<=>NC3H7O+C4H7O 3.800E+12 0.000 -1.200E+03
REV/ 2.000E+10 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BUTENOXY RADICAL C4H7O REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H7O<=>CH3CHO+C2H3 7.940E+14 0.000 1.900E+04
REV/ 1.000E+10 0.000 2.000E+04 /
C4H7O<=>C2H3CHO+CH3 7.940E+14 0.000 1.900E+04
REV/ 1.000E+10 0.000 2.000E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 1,3-BUTADIENE C4H6 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H6<=>C2H3+C2H3 4.027E+19 -1.000 9.815E+04
REV/ 1.260E+13 0.000 0.000E+00 /
C4H6+OH<=>C2H5+CH2CO 1.000E+12 0.000 0.000E+00
REV/ 3.730E+12 0.000 3.002E+04 /
C4H6+OH<=>CH2O+C3H5-A 1.000E+12 0.000 0.000E+00
REV/ 3.501E+06 0.000 7.106E+04 /
C4H6+OH<=>C2H3+CH3CHO 1.000E+12 0.000 0.000E+00
REV/ 5.437E+11 0.000 1.855E+04 /
C4H6+O<=>C2H4+CH2CO 1.000E+12 0.000 0.000E+00
REV/ 6.377E+11 0.000 9.434E+04 /
C4H6+O<=>CH2O+C3H4-A 1.000E+12 0.000 0.000E+00
REV/ 1.075E+12 0.000 7.905E+04 /
C2H3+C2H4<=>C4H6+H 5.000E+11 0.000 7.300E+03
REV/ 1.000E+13 0.000 4.700E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! C4 O-CYCLE MOLECULES C4H8O REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H8O1-2+OH<=>CH2O+C3H5-A+H2O 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-2+H<=>CH2O+C3H5-A+H2 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-2+O<=>CH2O+C3H5-A+OH 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-2+HO2<=>CH2O+C3H5-A+H2O2 1.000E+13 0.000 1.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-2+CH3O2<=>CH2O+C3H5-A+CH3O2H 1.000E+13 0.000 1.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-2+CH3<=>CH2O+C3H5-A+CH4 2.000E+11 0.000 1.000E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-3+OH<=>CH2O+C3H5-A+H2O 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-3+H<=>CH2O+C3H5-A+H2 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-3+O<=>CH2O+C3H5-A+OH 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-3+HO2<=>CH2O+C3H5-A+H2O2 1.000E+13 0.000 1.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-3+CH3O2<=>CH2O+C3H5-A+CH3O2H 1.000E+13 0.000 1.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-3+CH3<=>CH2O+C3H5-A+CH4 2.000E+11 0.000 1.000E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-4+OH<=>CH2O+C3H5-A+H2O 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-4+H<=>CH2O+C3H5-A+H2 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-4+O<=>CH2O+C3H5-A+OH 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-4+HO2<=>CH2O+C3H5-A+H2O2 1.000E+13 0.000 1.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-4+CH3O2<=>CH2O+C3H5-A+CH3O2H 1.000E+13 0.000 1.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O1-4+CH3<=>CH2O+C3H5-A+CH4 2.000E+11 0.000 1.000E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O2-3+OH<=>CH2O+C3H5-A+H2O 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O2-3+H<=>CH2O+C3H5-A+H2 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O2-3+O<=>CH2O+C3H5-A+OH 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O2-3+HO2<=>CH2O+C3H5-A+H2O2 1.000E+13 0.000 1.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O2-3+CH3O2<=>CH2O+C3H5-A+CH3O2H 1.000E+13 0.000 1.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8O2-3+CH3<=>CH2O+C3H5-A+CH4 2.000E+11 0.000 1.000E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! C4 LOW-TEMPERATURE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
PC4H9O2<=>PC4H9+O2 2.849E+20 -1.642 3.593E+04
REV/ 4.520E+12 0.000 0.000E+00 /
SC4H9O2<=>SC4H9+O2 4.329E+22 -2.216 3.816E+04
REV/ 7.540E+12 0.000 0.000E+00 /
SC4H9O2+CH2O<=>SC4H9O2H+HCO 5.600E+12 0.000 1.360E+04
REV/ 8.000E+11 0.000 1.000E+04 /
SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
SC4H9O2+HO2<=>SC4H9O2H+O2 1.750E+10 0.000 -3.275E+03
REV/ 3.861E+13 -0.796 3.362E+04 /
H2+SC4H9O2<=>H+SC4H9O2H 3.010E+13 0.000 2.603E+04
REV/ 4.800E+13 0.000 7.950E+03 /
SC4H9O2+HO2<=>SC4H9O+OH+O2 1.400E-14 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C2H6+SC4H9O2<=>C2H5+SC4H9O2H 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
SC4H9O2+C2H5CHO<=>SC4H9O2H+C2H5CO 2.000E+11 0.000 9.500E+03
REV/ 5.000E+09 0.000 1.000E+04 /
SC4H9O2+CH3<=>SC4H9O+CH3O 7.000E+12 0.000 -1.000E+03
REV/ 1.176E+13 0.067 2.611E+04 /
IC3H7O2+PC4H9<=>IC3H7O+PC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 2.281E+13 0.075 2.748E+04 /
NC3H7O2+PC4H9<=>NC3H7O+PC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.056E+15 -0.611 2.768E+04 /
IC3H7O2+SC4H9<=>IC3H7O+SC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 3.942E+15 -0.417 2.919E+04 /
NC3H7O2+SC4H9<=>NC3H7O+SC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.825E+17 -1.103 2.939E+04 /
SC4H9O2+C2H5<=>SC4H9O+C2H5O 7.000E+12 0.000 -1.000E+03
REV/ 1.672E+15 -0.534 2.852E+04 /
SC4H9O2+IC3H7<=>SC4H9O+IC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 2.852E+15 -0.367 2.919E+04 /
SC4H9O2+NC3H7<=>SC4H9O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 1.688E+15 -0.503 2.719E+04 /
SC4H9O2+PC4H9<=>SC4H9O+PC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 2.342E+15 -0.553 2.687E+04 /
SC4H9O2+SC4H9<=>SC4H9O+SC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 4.048E+17 -1.045 2.858E+04 /
H2O2+SC4H9O2<=>HO2+SC4H9O2H 2.400E+12 0.000 1.000E+04
REV/ 2.400E+12 0.000 1.000E+04 /
SC4H9O2+SC4H9O2<=>O2+SC4H9O+SC4H9O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
SC4H9O2+NC3H7O2<=>SC4H9O+NC3H7O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
SC4H9O2+IC3H7O2<=>SC4H9O+IC3H7O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
SC4H9O2+C2H5O2<=>SC4H9O+C2H5O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
SC4H9O2+CH3O2<=>SC4H9O+CH3O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
SC4H9O2+CH3CO3<=>SC4H9O+CH3CO2+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
SC4H9O2+C3H5-A<=>SC4H9O+C3H5O 7.000E+12 0.000 -1.000E+03
REV/ 4.356E+11 0.249 1.353E+04 /
C4H71-3+SC4H9O2<=>C4H7O+SC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 2.251E+14 -0.680 1.558E+04 /
H2+PC4H9O2<=>H+PC4H9O2H 3.010E+13 0.000 2.603E+04
REV/ 4.800E+13 0.000 7.950E+03 /
C2H6+PC4H9O2<=>C2H5+PC4H9O2H 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
PC4H9O2+C2H5CHO<=>PC4H9O2H+C2H5CO 2.000E+11 0.000 9.500E+03
REV/ 5.000E+09 0.000 1.000E+04 /
PC4H9O2+CH2O<=>PC4H9O2H+HCO 5.600E+12 0.000 1.360E+04
REV/ 8.000E+11 0.000 1.000E+04 /
PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
PC4H9O2+HO2<=>PC4H9O2H+O2 1.750E+10 0.000 -3.275E+03
REV/ 4.357E+13 -0.813 3.363E+04 /
C3H6+PC4H9O2<=>C3H5-A+PC4H9O2H 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
C3H6+SC4H9O2<=>C3H5-A+SC4H9O2H 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
C2H4+PC4H9O2<=>C2H3+PC4H9O2H 1.130E+13 0.000 3.043E+04
REV/ 3.000E+12 0.000 1.150E+04 /
C2H4+SC4H9O2<=>C2H3+SC4H9O2H 1.130E+13 0.000 3.043E+04
REV/ 3.000E+12 0.000 1.150E+04 /
CH3OH+PC4H9O2<=>CH2OH+PC4H9O2H 6.300E+12 0.000 1.936E+04
REV/ 1.000E+09 0.000 1.000E+04 /
CH3OH+SC4H9O2<=>CH2OH+SC4H9O2H 6.300E+12 0.000 1.936E+04
REV/ 1.000E+09 0.000 1.000E+04 /
C2H3CHO+PC4H9O2<=>C2H3CO+PC4H9O2H 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
C2H3CHO+SC4H9O2<=>C2H3CO+SC4H9O2H 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
CH4+PC4H9O2<=>CH3+PC4H9O2H 1.120E+13 0.000 2.464E+04
REV/ 7.430E+11 0.000 5.500E+03 /
CH4+SC4H9O2<=>CH3+SC4H9O2H 1.120E+13 0.000 2.464E+04
REV/ 7.430E+11 0.000 5.500E+03 /
H2O2+PC4H9O2<=>HO2+PC4H9O2H 2.400E+12 0.000 1.000E+04
REV/ 2.400E+12 0.000 1.000E+04 /
PC4H9O2+CH3<=>PC4H9O+CH3O 7.000E+12 0.000 -1.000E+03
REV/ 6.199E+12 -0.015 2.663E+04 /
PC4H9O2+C2H5<=>PC4H9O+C2H5O 7.000E+12 0.000 -1.000E+03
REV/ 8.813E+14 -0.617 2.904E+04 /
PC4H9O2+IC3H7<=>PC4H9O+IC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 1.503E+15 -0.450 2.971E+04 /
PC4H9O2+NC3H7<=>PC4H9O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 8.898E+14 -0.586 2.771E+04 /
PC4H9O2+PC4H9<=>PC4H9O+PC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.235E+15 -0.636 2.739E+04 /
PC4H9O2+SC4H9<=>PC4H9O+SC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 2.134E+17 -1.128 2.910E+04 /
PC4H9O2+C3H5-A<=>PC4H9O+C3H5O 7.000E+12 0.000 -1.000E+03
REV/ 2.296E+11 0.167 1.405E+04 /
C4H71-3+PC4H9O2<=>C4H7O+PC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.186E+14 -0.763 1.610E+04 /
CH3O2+PC4H9<=>CH3O+PC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 5.398E+14 -0.444 2.924E+04 /
PC4H9O2+HO2<=>PC4H9O+OH+O2 1.400E-14 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
PC4H9O2+PC4H9O2<=>O2+PC4H9O+PC4H9O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
PC4H9O2+SC4H9O2<=>PC4H9O+SC4H9O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
PC4H9O2+NC3H7O2<=>PC4H9O+NC3H7O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
PC4H9O2+IC3H7O2<=>PC4H9O+IC3H7O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
PC4H9O2+C2H5O2<=>PC4H9O+C2H5O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
PC4H9O2+CH3O2<=>PC4H9O+CH3O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
PC4H9O2+CH3CO3<=>PC4H9O+CH3CO2+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
PC4H9+HO2<=>PC4H9O+OH 7.000E+12 0.000 -1.000E+03
REV/ 8.630E+15 -0.743 2.500E+04 /
SC4H9+HO2<=>SC4H9O+OH 7.000E+12 0.000 -1.000E+03
REV/ 1.491E+18 -1.234 2.671E+04 /
CH3O2+SC4H9<=>CH3O+SC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 9.329E+16 -0.936 3.095E+04 /
! HYDROPEROXIDE BUTANE C4H9O2H DECOMPOSITION REACTIONS
PC4H9O2H<=>PC4H9O+OH 1.500E+16 0.000 4.250E+04
REV/ 1.178E+08 1.712 -4.342E+03 /
SC4H9O2H<=>SC4H9O+OH 9.450E+15 0.000 4.160E+04
REV/ 1.589E+08 1.778 -5.752E+03 /
! BUTOXY C4H9O RADICALS REACTIONS
PC4H9O<=>NC3H7+CH2O 1.558E+21 -2.444 1.523E+04
REV/ 5.000E+10 0.000 3.457E+03 /
SC4H9O<=>CH3+C2H5CHO 4.381E+16 -0.893 1.520E+04
REV/ 5.000E+10 0.000 9.043E+03 /
SC4H9O<=>C2H5+CH3CHO 5.489E+22 -2.757 1.265E+04
REV/ 3.330E+10 0.000 6.397E+03 /
! RO2=QOOH ISOMERIZATION
PC4H9O2<=>C4H8OOH1-2 2.000E+11 0.000 3.185E+04
REV/ 5.597E+08 0.339 1.697E+04 /
PC4H9O2<=>C4H8OOH1-3 2.500E+10 0.000 2.085E+04
REV/ 3.231E+09 -0.136 7.871E+03 /
PC4H9O2<=>C4H8OOH1-4 4.688E+09 0.000 2.235E+04
REV/ 1.269E+10 -0.523 6.900E+03 /
SC4H9O2<=>C4H8OOH2-1 3.000E+11 0.000 3.450E+04
REV/ 7.442E+11 -0.511 1.904E+04 /
SC4H9O2<=>C4H8OOH2-3 2.000E+11 0.000 3.185E+04
REV/ 3.994E+10 -0.196 1.893E+04 /
SC4H9O2<=>C4H8OOH2-4 3.750E+10 0.000 2.440E+04
REV/ 9.302E+10 -0.511 8.944E+03 /
! RO2=ALKENE+HO2 REACTIONS
PC4H9O2<=>C4H8-1+HO2 4.308E+36 -7.500 3.951E+04
REV/ 1.366E+28 -5.673 1.937E+04 /
SC4H9O2<=>C4H8-1+HO2 5.980E+42 -9.430 4.153E+04
REV/ 3.058E+33 -7.367 1.665E+04 /
SC4H9O2<=>C4H8-2+HO2 4.308E+36 -7.500 3.951E+04
REV/ 1.382E+27 -5.183 1.732E+04 /
! QOOH=ALKENE+HO2 REACTIONS
C4H8OOH1-2<=>C4H8-1+HO2 8.828E+16 -1.488 1.626E+04
REV/ 1.000E+11 0.000 1.100E+04 /
C4H8OOH2-1<=>C4H8-1+HO2 4.851E+20 -2.574 2.118E+04
REV/ 1.000E+11 0.000 1.175E+04 /
C4H8OOH2-3<=>C4H8-2+HO2 6.224E+19 -2.513 2.102E+04
REV/ 1.000E+11 0.000 1.175E+04 /
! QOOH=CYCLIC ETHERS + OH REACTIONS
C4H8OOH1-2<=>C4H8O1-2+OH 1.380E+12 0.000 1.590E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8OOH1-3<=>C4H8O1-3+OH 2.040E+11 0.000 1.950E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8OOH1-4<=>C4H8O1-4+OH 5.130E+10 0.000 1.480E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8OOH2-1<=>C4H8O1-2+OH 3.980E+12 0.000 1.700E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8OOH2-3<=>C4H8O2-3+OH 1.380E+12 0.000 1.590E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8OOH2-4<=>C4H8O1-3+OH 4.470E+11 0.000 2.190E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! QOOH=CARBONYL MOLECULES + OH REACTIONS
C4H8OOH1-1<=>NC3H7CHO+OH 9.000E+14 0.000 1.500E+03
REV/ 1.733E+08 1.890 3.347E+04 /
C4H8OOH2-2<=>C2H5COCH3+OH 9.000E+14 0.000 1.500E+03
REV/ 1.990E+10 1.340 3.551E+04 /
! QOOH=CARBONYL + ALKENE + OH REACTIONS
C4H8OOH1-3<=>OH+CH2O+C3H6 6.635E+13 -0.160 2.990E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C4H8OOH2-4<=>OH+CH3CHO+C2H4 1.945E+18 -1.630 2.679E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! QOOH + O2 ADDITION REACTIONS
C4H8OOH1-2O2<=>C4H8OOH1-2+O2 2.586E+24 -2.709 3.986E+04
REV/ 7.540E+12 0.000 0.000E+00 /
C4H8OOH1-3O2<=>C4H8OOH1-3+O2 5.601E+22 -2.234 3.796E+04
REV/ 7.540E+12 0.000 0.000E+00 /
C4H8OOH1-4O2<=>C4H8OOH1-4+O2 2.569E+20 -1.611 3.568E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C4H8OOH2-1O2<=>C4H8OOH2-1+O2 2.821E+20 -1.622 3.570E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C4H8OOH2-3O2<=>C4H8OOH2-3+O2 4.516E+22 -2.218 3.788E+04
REV/ 7.540E+12 0.000 0.000E+00 /
C4H8OOH2-4O2<=>C4H8OOH2-4+O2 2.821E+20 -1.622 3.570E+04
REV/ 4.520E+12 0.000 0.000E+00 /
! O2QOOH = KETOHYDROPEROXIDE REACTIONS
C4H8OOH1-2O2<=>NC4KET12+OH 2.000E+11 0.000 3.150E+04
REV/ 3.199E+04 1.323 5.403E+04 /
C4H8OOH1-3O2<=>NC4KET13+OH 2.500E+10 0.000 2.140E+04
REV/ 1.435E+03 1.486 4.474E+04 /
C4H8OOH1-4O2<=>NC4KET14+OH 3.125E+09 0.000 1.935E+04
REV/ 1.726E+02 1.494 4.269E+04 /
C4H8OOH2-1O2<=>NC4KET21+OH 1.000E+11 0.000 2.885E+04
REV/ 3.626E+02 1.835 5.505E+04 /
C4H8OOH2-3O2<=>NC4KET23+OH 1.000E+11 0.000 2.885E+04
REV/ 1.739E+03 1.731 5.413E+04 /
C4H8OOH2-4O2<=>NC4KET24+OH 1.250E+10 0.000 1.785E+04
REV/ 1.021E+02 1.843 4.392E+04 /
! KETOHYDROPEROXIDE DECOMPOSITION REACTIONS
NC4KET12<=>C2H5CHO+HCO+OH 1.050E+16 0.000 4.160E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC4KET13<=>CH3CHO+CH2CHO+OH 1.050E+16 0.000 4.160E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC4KET14<=>CH2CH2CHO+CH2O+OH 1.500E+16 0.000 4.200E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC4KET21<=>CH2O+C2H5CO+OH 1.500E+16 0.000 4.200E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC4KET23<=>CH3CHO+CH3CO+OH 1.050E+16 0.000 4.160E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC4KET24<=>CH2O+CH3COCH2+OH 1.500E+16 0.000 4.200E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! BUTANONE REACTION SET
C2H5COCH3+OH<=>CH2CH2COCH3+H2O 7.550E+09 0.970 1.586E+03
REV/ 1.527E+09 0.960 2.102E+04 /
C2H5COCH3+OH<=>CH3CHCOCH3+H2O 8.450E+11 0.000 -2.280E+02
REV/ 1.586E+13 -0.230 2.862E+04 /
C2H5COCH3+OH<=>C2H5COCH2+H2O 5.100E+11 0.000 1.192E+03
REV/ 6.628E+13 -0.700 2.767E+04 /
C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 2.380E+04 2.550 1.649E+04
REV/ 2.857E+04 2.220 4.459E+03 /
C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 2.000E+11 0.000 8.698E+03
REV/ 2.229E+13 -0.550 6.080E+03 /
C2H5COCH3+HO2<=>C2H5COCH2+H2O2 2.380E+04 2.550 1.469E+04
REV/ 1.836E+07 1.520 9.702E+03 /
C2H5COCH3+O<=>CH2CH2COCH3+OH 2.250E+13 0.000 7.700E+03
REV/ 4.616E+11 -0.010 9.882E+03 /
C2H5COCH3+O<=>CH3CHCOCH3+OH 3.070E+13 0.000 3.400E+03
REV/ 5.847E+13 -0.230 1.500E+04 /
C2H5COCH3+O<=>C2H5COCH2+OH 5.000E+12 0.000 5.962E+03
REV/ 6.592E+13 -0.700 1.519E+04 /
C2H5COCH3+H<=>CH2CH2COCH3+H2 9.160E+06 2.000 7.700E+03
REV/ 4.279E+05 1.990 1.198E+04 /
C2H5COCH3+H<=>CH3CHCOCH3+H2 4.460E+06 2.000 3.200E+03
REV/ 1.934E+07 1.770 1.689E+04 /
C2H5COCH3+H<=>C2H5COCH2+H2 9.300E+12 0.000 6.357E+03
REV/ 2.792E+14 -0.700 1.768E+04 /
C2H5COCH3+O2<=>CH2CH2COCH3+HO2 2.050E+13 0.000 5.131E+04
REV/ 1.740E+10 0.320 -1.895E+03 /
C2H5COCH3+O2<=>CH3CHCOCH3+HO2 1.550E+13 0.000 4.197E+04
REV/ 1.221E+12 0.100 -1.822E+03 /
C2H5COCH3+O2<=>C2H5COCH2+HO2 2.050E+13 0.000 4.915E+04
REV/ 1.118E+13 -0.370 2.988E+03 /
C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 3.190E+01 3.170 7.172E+03
REV/ 3.893E+01 3.160 1.193E+04 /
C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 1.740E+00 3.460 3.680E+03
REV/ 1.971E+02 3.230 1.785E+04 /
C2H5COCH3+CH3<=>C2H5COCH2+CH4 1.620E+11 0.000 9.630E+03
REV/ 1.270E+14 -0.700 2.143E+04 /
C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH 2.170E+11 0.000 6.460E+03
REV/ 4.887E+09 0.020 9.007E+03 /
C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH 1.450E+11 0.000 2.771E+03
REV/ 3.031E+11 -0.200 1.473E+04 /
C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH 2.170E+11 0.000 4.660E+03
REV/ 3.140E+12 -0.680 1.425E+04 /
C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 3.010E+12 0.000 1.938E+04
REV/ 7.525E+12 -0.510 4.329E+03 /
C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 2.000E+12 0.000 1.525E+04
REV/ 4.641E+14 -0.730 9.612E+03 /
C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 3.010E+12 0.000 1.758E+04
REV/ 4.836E+15 -1.200 9.572E+03 /
C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 5.000E+11 0.000 1.040E+04
REV/ 3.436E+08 0.820 1.403E+04 /
C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 3.000E+11 0.000 3.400E+03
REV/ 1.914E+10 0.600 1.644E+04 /
C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 6.150E+10 0.000 4.278E+03
REV/ 2.716E+10 0.130 1.495E+04 /
C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 5.000E+10 0.000 1.340E+04
REV/ 9.549E+12 -0.570 1.399E+04 /
C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 3.000E+10 0.000 8.600E+03
REV/ 5.319E+14 -0.790 1.860E+04 /
C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 5.000E+10 0.000 1.160E+04
REV/ 6.136E+15 -1.260 1.923E+04 /
CH3CHOOCOCH3<=>CH3CHCOCH3+O2 1.372E+17 -1.690 2.846E+04
REV/ 1.000E+11 0.000 0.000E+00 /
CH3CHOOCOCH3<=>CH2CHOOHCOCH3 8.900E+12 0.000 2.970E+04
REV/ 4.703E+13 -0.520 1.696E+04 /
CH2CHOOHCOCH3<=>C2H3COCH3+HO2 2.026E+19 -2.350 1.413E+04
REV/ 7.000E+10 0.000 7.800E+03 /
CH2CH2CHO<=>C2H4+HCO 3.127E+13 -0.520 2.459E+04
REV/ 1.500E+11 0.000 8.300E+03 /
CH2CH2COCH3<=>C2H4+CH3CO 1.000E+14 0.000 1.800E+04
REV/ 1.000E+11 0.000 0.000E+00 /
C2H5COCH2<=>CH2CO+C2H5 1.000E+14 0.000 3.500E+04
REV/ 1.000E+11 0.000 0.000E+00 /
CH3CHCOCH3<=>C2H3COCH3+H 3.417E+16 -0.820 4.177E+04
REV/ 5.000E+12 0.000 1.200E+03 /
CH3CHCOCH3<=>CH3CHCO+CH3 1.406E+15 -0.440 3.834E+04
REV/ 1.230E+11 0.000 7.800E+03 /
! BUTANAL REACTION SET
NC3H7CHO+O2<=>NC3H7CO+HO2 1.200E+05 2.500 3.756E+04
REV/ 1.000E+07 0.500 4.000E+03 /
NC3H7CHO+OH<=>NC3H7CO+H2O 2.000E+06 1.800 -1.300E+03
REV/ 1.553E+04 2.320 2.805E+04 /
NC3H7CHO+H<=>NC3H7CO+H2 4.140E+09 1.120 2.320E+03
REV/ 3.030E+06 1.746 1.678E+04 /
NC3H7CHO+O<=>NC3H7CO+OH 5.940E+12 0.000 1.868E+03
REV/ 2.258E+09 0.607 1.492E+04 /
NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+04 2.500 1.020E+04
REV/ 1.733E+04 2.431 8.662E+03 /
NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-03 4.620 3.210E+03
REV/ 1.930E-03 4.800 1.921E+04 /
NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+12 0.000 3.300E+03
REV/ 1.572E+10 0.413 1.799E+04 /
NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+04 2.500 1.020E+04
REV/ 3.371E+05 1.986 7.067E+03 /
NC3H7CHO+OH<=>C3H6CHO-1+H2O 5.280E+09 0.970 1.586E+03
REV/ 1.230E+07 1.494 1.882E+04 /
NC3H7CHO+OH<=>C3H6CHO-2+H2O 4.680E+07 1.610 -3.500E+01
REV/ 9.102E+03 2.444 1.974E+04 /
NC3H7CHO+OH<=>C3H6CHO-3+H2O 5.520E+02 3.120 -1.176E+03
REV/ 1.428E+02 3.400 2.551E+04 /
NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 2.379E+04 2.550 1.649E+04
REV/ 3.025E+03 2.485 2.834E+03 /
NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 9.640E+03 2.600 1.391E+04
REV/ 1.023E+02 2.845 2.791E+03 /
NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 3.440E+12 0.050 1.788E+04
REV/ 4.855E+13 -0.259 1.366E+04 /
NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 2.379E+04 2.550 1.649E+04
REV/ 5.885E+04 2.040 1.239E+03 /
NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 9.640E+03 2.600 1.391E+04
REV/ 1.990E+03 2.400 1.196E+03 /
NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 3.440E+12 0.050 1.788E+04
REV/ 9.445E+14 -0.704 1.207E+04 /
NC3H7CO<=>NC3H7+CO 1.000E+11 0.000 9.600E+03
REV/ 2.193E+03 1.763 -1.100E+03 /
C3H6CHO-1<=>C2H4+CH2CHO 7.400E+11 0.000 2.197E+04
REV/ 2.110E+11 0.000 7.350E+03 /
C3H6CHO-3<=>C2H5CHCO+H 8.431E+15 -0.600 4.040E+04
REV/ 5.000E+12 0.000 1.200E+03 /
C3H6CHO-3<=>C2H3CHO+CH3 3.174E+14 -0.390 2.990E+04
REV/ 1.230E+11 0.000 7.800E+03 /
C3H6CHO-2<=>SC3H5CHO+H 4.947E+12 -0.150 3.130E+04
REV/ 5.000E+12 0.000 2.900E+03 /
C3H6CHO-2<=>C3H6+HCO 8.249E+12 -0.180 2.190E+04
REV/ 1.000E+11 0.000 6.000E+03 /
! ETHYLKETENE C2H5CHCO REACTION SET
C2H5CHCO+OH<=>NC3H7+CO2 3.730E+12 0.000 -1.010E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C2H5CHCO+H<=>NC3H7+CO 4.400E+12 0.000 1.459E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C2H5CHCO+O<=>C3H6+CO2 3.200E+12 0.000 -4.370E+02
REV/ 0.000E+00 0.000 0.000E+00 /
! BUTENAL SC3H5CHO/AC3HCHO REACTION SET
SC3H5CHO+OH<=>SC3H5CO+H2O 2.690E+10 0.760 -3.400E+02
REV/ 4.831E+10 0.770 3.709E+04 /
SC3H5CO<=>C3H5-S+CO 8.600E+15 0.000 2.300E+04
REV/ 1.000E+11 0.000 6.000E+03 /
SC3H5CHO+HO2<=>SC3H5CO+H2O2 1.000E+12 0.000 1.192E+04
REV/ 1.066E+13 -0.320 1.789E+04 /
SC3H5CHO+CH3<=>SC3H5CO+CH4 3.980E+12 0.000 8.700E+03
REV/ 4.313E+13 0.010 3.146E+04 /
SC3H5CHO+O<=>SC3H5CO+OH 7.180E+12 0.000 1.389E+03
REV/ 1.308E+12 0.010 2.157E+04 /
SC3H5CHO+O2<=>SC3H5CO+HO2 4.000E+13 0.000 3.760E+04
REV/ 3.014E+11 0.340 2.394E+03 /
SC3H5CHO+H<=>SC3H5CO+H2 2.600E+12 0.000 2.600E+03
REV/ 1.079E+12 0.010 2.488E+04 /
AC3H5CHO<=>C3H5-A+HCO 1.813E+19 -1.08 6.848E+04
REV/ 1.000E+13 0.00 0.000E+00 /
AC3H5CHO+OH<=>AC3H5CO+H2O 2.690E+10 0.76 -3.400E+02
REV/ 1.741E+10 0.76 3.120E+04 /
AC3H5CHO+OH<=>C2H3CHCHO+H2O 3.120E+06 2.00 -2.980E+02
REV/ 1.246E+08 1.79 3.493E+04 /
AC3H5CHO+HO2<=>AC3H5CO+H2O2 3.000E+12 0.00 1.192E+04
REV/ 1.152E+13 -0.33 1.199E+04 /
AC3H5CHO+HO2<=>C2H3CHCHO+H2O2 9.630E+03 2.60 1.391E+04
REV/ 2.283E+06 2.06 1.767E+04 /
AC3H5CHO+CH3O2<=>AC3H5CO+CH3O2H 1.000E+12 0.00 1.192E+04
REV/ 1.579E+13 -0.51 1.127E+04 /
AC3H5CHO+CH3O2<=>C2H3CHCHO+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 1.939E+15 -0.72 2.009E+04 /
AC3H5CO<=>C3H5-A+CO 6.199E+15 -1.09 -3.300E+02
REV/ 1.500E+11 0.00 4.810E+03 /
C2H3CHCHO+HO2<=>C2H3CHO+HCO+OH 8.910E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
! METHYLVINYL KETONE C2H3COCH3 REACTION SET
C2H3COCH3+OH<=>CH3CHO+CH3CO 1.000E+11 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C2H3COCH3+OH<=>CH2CO+C2H3+H2O 5.100E+11 0.000 1.192E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C2H3COCH3+HO2<=>CH2CHO+CH3CO+OH 6.030E+09 0.000 7.949E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C2H3COCH3+HO2<=>CH2CO+C2H3+H2O2 8.500E+12 0.000 2.046E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C2H3COCH3+CH3O2<=>CH2CHO+CH3CO+CH3O 3.970E+11 0.000 1.705E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C2H3COCH3+CH3O2<=>CH2CO+C2H3+CH3O2H 3.010E+12 0.000 1.758E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ISOBUTANE IC4H10 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
IC4H10(+M)<=>CH3+IC3H7(+M) 4.830E+16 0.000 7.990E+04
!REV/ 5.747E+04 2.230 -9.643E+03 /
LOW / 2.4100E+19 0.0000E+00 5.2576E+04 /
TROE / 2.5000E-01 7.5000E+02 1.0000E-10 1.0000E+10 / !Troe Fall-off reaction
IC4H10<=>TC4H9+H 2.510E+98 -23.810 1.453E+05
REV/ 1.131E+93 -22.873 4.839E+04 /
IC4H10<=>IC4H9+H 9.850E+95 -23.110 1.476E+05
REV/ 2.248E+92 -22.752 4.636E+04 /
IC4H10+H<=>TC4H9+H2 6.020E+05 2.400 2.583E+03
REV/ 1.084E+00 3.613 9.213E+03 /
IC4H10+H<=>IC4H9+H2 5.235E+05 2.690 6.450E+03
REV/ 4.776E+01 3.324 8.790E+03 /
IC4H10+CH3<=>TC4H9+CH4 9.040E-01 3.460 4.598E+03
REV/ 1.485E-03 4.227 1.277E+04 /
IC4H10+CH3<=>IC4H9+CH4 1.360E+00 3.650 7.154E+03
REV/ 1.132E-01 3.838 1.103E+04 /
IC4H10+OH<=>TC4H9+H2O 2.925E+04 2.531 -1.659E+03
REV/ 5.584E-01 3.638 1.986E+04 /
IC4H10+OH<=>IC4H9+H2O 6.654E+04 2.665 -1.689E+02
REV/ 6.437E+01 3.193 1.706E+04 /
IC4H10+C2H5<=>IC4H9+C2H6 1.510E+12 0.000 1.040E+04
REV/ 3.200E+11 0.000 1.230E+04 /
IC4H10+C2H5<=>TC4H9+C2H6 1.000E+11 0.000 7.900E+03
REV/ 3.000E+11 0.000 2.100E+04 /
IC4H10+HO2<=>IC4H9+H2O2 6.120E+01 3.590 1.716E+04
REV/ 3.231E+00 3.529 3.500E+03 /
IC4H10+HO2<=>TC4H9+H2O2 4.332E+02 3.010 1.209E+04
REV/ 4.513E-01 3.528 2.723E+03 /
IC4H10+O<=>TC4H9+OH 1.968E+05 2.402 1.150E+03
REV/ 1.839E-01 3.596 6.368E+03 /
IC4H10+O<=>IC4H9+OH 4.046E+07 2.034 5.136E+03
REV/ 1.916E+03 2.649 6.064E+03 /
IC4H10+CH3O<=>IC4H9+CH3OH 4.800E+11 0.000 7.000E+03
REV/ 9.402E+08 0.421 9.567E+03 /
IC4H10+CH3O<=>TC4H9+CH3OH 1.900E+10 0.000 2.800E+03
REV/ 7.344E+05 1.000 9.657E+03 /
IC4H10+O2<=>IC4H9+HO2 9.000E+13 0.000 5.229E+04
REV/ 4.306E+10 0.286 -5.900E+01 /
IC4H10+O2<=>TC4H9+HO2 1.000E+13 0.000 4.820E+04
REV/ 9.442E+07 0.865 1.410E+02 /
IC4H10+CH3O2<=>IC4H9+CH3O2H 2.079E+00 3.970 1.828E+04
REV/ 2.135E+00 3.464 3.026E+03 /
IC4H10+C2H5O2<=>IC4H9+C2H5O2H 2.550E+13 0.000 2.046E+04
REV/ 2.623E+13 -0.506 5.208E+03 /
IC4H10+CH3CO3<=>IC4H9+CH3CO3H 2.550E+13 0.000 2.046E+04
REV/ 2.147E+12 -0.009 9.570E+03 /
IC4H10+NC3H7O2<=>IC4H9+NC3H7O2H 2.550E+13 0.000 2.046E+04
REV/ 2.678E+13 -0.509 5.000E+03 /
IC4H10+IC3H7O2<=>IC4H9+IC3H7O2H 2.550E+13 0.000 2.046E+04
REV/ 2.688E+13 -0.510 5.000E+03 /
IC4H10+IC4H9O2<=>IC4H9+IC4H9O2H 2.550E+13 0.000 2.046E+04
REV/ 2.679E+13 -0.509 5.010E+03 /
IC4H10+TC4H9O2<=>IC4H9+TC4H9O2H 2.550E+13 0.000 2.046E+04
REV/ 2.684E+13 -0.510 5.010E+03 /
IC4H10+O2CHO<=>IC4H9+HO2CHO 2.520E+13 0.000 2.044E+04
REV/ 1.006E+00 3.060 2.375E+03 /
IC4H10+O2CHO<=>TC4H9+HO2CHO 2.800E+12 0.000 1.601E+04
REV/ 1.893E+01 2.720 4.678E+03 /
IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H 2.250E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H 2.800E+12 0.000 1.600E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H 2.250E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H 2.800E+12 0.000 1.600E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC4H10+CH3O2<=>TC4H9+CH3O2H 1.366E+02 3.120 1.319E+04
REV/ 2.769E+00 3.193 2.228E+03 /
IC4H10+C2H5O2<=>TC4H9+C2H5O2H 2.800E+12 0.000 1.600E+04
REV/ 1.000E+11 0.000 1.000E+04 /
IC4H10+CH3CO3<=>TC4H9+CH3CO3H 2.800E+12 0.000 1.600E+04
REV/ 1.000E+11 0.000 1.000E+04 /
IC4H10+NC3H7O2<=>TC4H9+NC3H7O2H 2.800E+12 0.000 1.600E+04
REV/ 1.000E+11 0.000 1.000E+04 /
IC4H10+IC3H7O2<=>TC4H9+IC3H7O2H 2.800E+12 0.000 1.600E+04
REV/ 1.000E+11 0.000 1.000E+04 /
IC4H10+IC4H9O2<=>TC4H9+IC4H9O2H 2.800E+12 0.000 1.600E+04
REV/ 1.000E+11 0.000 1.000E+04 /
IC4H10+TC4H9O2<=>TC4H9+TC4H9O2H 2.800E+12 0.000 1.600E+04
REV/ 1.000E+11 0.000 1.000E+04 /
IC4H10+IC4H9<=>TC4H9+IC4H10 2.500E+10 0.000 7.900E+03
REV/ 2.250E+11 0.000 1.230E+04 /
IC4H9<=>TC4H9 3.560E+10 0.880 3.460E+04
REV/ 7.026E+08 1.459 3.889E+04 /
IC4H9<=>IC4H8+H 3.371E+13 0.124 3.366E+04
REV/ 6.250E+11 0.510 2.620E+03 /
TC4H9<=>H+IC4H8 1.128E+12 0.703 3.656E+04
REV/ 1.060E+12 0.510 1.230E+03 /
IC4H9<=>C3H6+CH3 9.504E+11 0.773 3.070E+04
REV/ 1.890E+03 2.670 6.850E+03 /
TC4H9+O2<=>IC4H8+HO2 8.370E-01 3.590 1.196E+04
REV/ 1.648E+00 3.325 2.550E+04 /
IC4H9+O2<=>IC4H8+HO2 1.070E+00 3.710 9.322E+03
REV/ 4.158E-02 4.024 2.715E+04 /
IC4H9+HO2<=>IC4H9O+OH 7.000E+12 0.000 -1.000E+03
REV/ 3.712E+15 -0.658 2.654E+04 /
TC4H9+HO2<=>TC4H9O+OH 7.000E+12 0.000 -1.000E+03
REV/ 4.083E+18 -1.329 2.865E+04 /
CH3O2+IC4H9<=>CH3O+IC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 2.322E+14 -0.359 3.078E+04 /
CH3O2+TC4H9<=>CH3O+TC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 2.554E+17 -1.030 3.289E+04 /
NC3H7O2+IC4H9<=>NC3H7O+IC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 4.543E+14 -0.526 2.922E+04 /
NC3H7O2+TC4H9<=>NC3H7O+TC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 4.997E+17 -1.197 3.133E+04 /
NC3H7O2+IC4H7<=>NC3H7O+IC4H7O 7.000E+12 0.000 -1.000E+03
REV/ 4.183E+11 0.182 1.350E+04 /
SC4H9O2+IC4H9<=>SC4H9O+IC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.007E+15 -0.468 2.841E+04 /
SC4H9O2+TC4H9<=>SC4H9O+TC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.108E+18 -1.139 3.052E+04 /
PC4H9O2+IC4H9<=>PC4H9O+IC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 5.310E+14 -0.551 2.893E+04 /
PC4H9O2+TC4H9<=>PC4H9O+TC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 5.841E+17 -1.222 3.104E+04 /
PC4H9O2+IC4H7<=>PC4H9O+IC4H7O 7.000E+12 0.000 -1.000E+03
REV/ 4.890E+11 0.157 1.321E+04 /
SC4H9O2+IC4H7<=>SC4H9O+IC4H7O 7.000E+12 0.000 -1.000E+03
REV/ 9.277E+11 0.240 1.269E+04 /
! LOW-TEMPERATURE REACTION SET
IC4H9O2<=>IC4H9+O2 6.640E+19 -1.575 3.608E+04
REV/ 2.260E+12 0.000 0.000E+00 /
TC4H9O2<=>TC4H9+O2 3.331E+24 -2.472 3.787E+04
REV/ 1.410E+13 0.000 0.000E+00 /
IC4H9O2+C4H10<=>IC4H9O2H+SC4H9 1.120E+13 0.000 1.770E+04
REV/ 5.000E+11 0.000 6.500E+03 /
TC4H9O2+C4H10<=>TC4H9O2H+SC4H9 1.120E+13 0.000 1.770E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC4H9O2+C4H10<=>IC4H9O2H+PC4H9 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
TC4H9O2+C4H10<=>TC4H9O2H+PC4H9 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC3H7O2+IC4H9<=>IC3H7O+IC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 9.811E+12 0.160 2.902E+04 /
IC3H7O2+TC4H9<=>IC3H7O+TC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.079E+16 -0.511 3.113E+04 /
IC3H7O2+IC4H7<=>IC3H7O+IC4H7O 7.000E+12 0.000 -1.000E+03
REV/ 9.035E+09 0.868 1.330E+04 /
IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
IC4H9O2+IC4H8<=>IC4H9O2H+IC4H7 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
TC4H9O2+IC4H8<=>TC4H9O2H+IC4H7 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
PC4H9O2+IC4H8<=>PC4H9O2H+IC4H7 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
SC4H9O2+IC4H8<=>SC4H9O2H+IC4H7 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
IC3H7O2+IC4H8<=>IC3H7O2H+IC4H7 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
NC3H7O2+IC4H8<=>NC3H7O2H+IC4H7 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
IC4H9O2+C4H8-1<=>IC4H9O2H+C4H71-3 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
TC4H9O2+C4H8-1<=>TC4H9O2H+C4H71-3 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
IC4H9O2+C4H8-2<=>IC4H9O2H+C4H71-3 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
TC4H9O2+C4H8-2<=>TC4H9O2H+C4H71-3 1.400E+12 0.000 1.490E+04
REV/ 3.160E+11 0.000 1.300E+04 /
C2H4+TC4H9O2<=>C2H3+TC4H9O2H 7.000E+11 0.000 1.711E+04
REV/ 1.000E+11 0.000 1.000E+04 /
TC4H9O2+CH4<=>TC4H9O2H+CH3 1.130E+13 0.000 2.046E+04
REV/ 7.500E+08 0.000 1.280E+03 /
H2+TC4H9O2<=>H+TC4H9O2H 3.010E+13 0.000 2.603E+04
REV/ 4.800E+13 0.000 7.950E+03 /
TC4H9O2+C2H6<=>TC4H9O2H+C2H5 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
TC4H9O2+C3H8<=>TC4H9O2H+IC3H7 2.000E+12 0.000 1.700E+04
REV/ 5.000E+11 0.000 6.500E+03 /
TC4H9O2+C3H8<=>TC4H9O2H+NC3H7 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
TC4H9O2+CH3OH<=>TC4H9O2H+CH2OH 6.300E+12 0.000 1.936E+04
REV/ 1.000E+09 0.000 1.000E+04 /
TC4H9O2+C2H5OH<=>TC4H9O2H+PC2H4OH 6.300E+12 0.000 1.936E+04
REV/ 3.061E+12 0.000 2.210E+04 /
TC4H9O2+C2H5OH<=>TC4H9O2H+SC2H4OH 4.200E+12 0.000 1.500E+04
REV/ 2.040E+12 0.000 1.774E+04 /
IC4H9O2+CH3CHO<=>IC4H9O2H+CH3CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
TC4H9O2+CH3CHO<=>TC4H9O2H+CH3CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
IC4H9O2+C2H3CHO<=>IC4H9O2H+C2H3CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
TC4H9O2+C2H3CHO<=>TC4H9O2H+C2H3CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
IC4H9O2+C2H5CHO<=>IC4H9O2H+C2H5CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
TC4H9O2+C2H5CHO<=>TC4H9O2H+C2H5CO 2.800E+12 0.000 1.360E+04
REV/ 1.000E+12 0.000 1.000E+04 /
IC4H9O2+HO2<=>IC4H9O2H+O2 1.750E+10 0.000 -3.275E+03
REV/ 3.843E+13 -0.795 3.362E+04 /
TC4H9O2+HO2<=>TC4H9O2H+O2 1.750E+10 0.000 -3.275E+03
REV/ 3.850E+13 -0.795 3.362E+04 /
IC4H9O2+H2O2<=>IC4H9O2H+HO2 2.400E+12 0.000 1.000E+04
REV/ 2.400E+12 0.000 1.000E+04 /
TC4H9O2+H2O2<=>TC4H9O2H+HO2 2.400E+12 0.000 1.000E+04
REV/ 2.400E+12 0.000 1.000E+04 /
IC4H9O2+CH2O<=>IC4H9O2H+HCO 1.300E+11 0.000 9.000E+03
REV/ 2.500E+10 0.000 1.010E+04 /
TC4H9O2+CH2O<=>TC4H9O2H+HCO 1.300E+11 0.000 9.000E+03
REV/ 2.500E+10 0.000 1.010E+04 /
IC4H9O2+C2H4<=>IC4H9O2H+C2H3 2.000E+11 0.000 6.000E+03
REV/ 2.000E+10 0.000 8.000E+03 /
IC4H9O2+CH4<=>IC4H9O2H+CH3 1.130E+13 0.000 2.046E+04
REV/ 7.500E+08 0.000 1.280E+03 /
H2+IC4H9O2<=>H+IC4H9O2H 3.010E+13 0.000 2.603E+04
REV/ 4.800E+13 0.000 7.950E+03 /
IC4H9O2+C2H6<=>IC4H9O2H+C2H5 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC4H9O2+C3H8<=>IC4H9O2H+IC3H7 2.000E+12 0.000 1.700E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC4H9O2+C3H8<=>IC4H9O2H+NC3H7 1.700E+13 0.000 2.046E+04
REV/ 5.000E+11 0.000 6.500E+03 /
IC4H9O2+CH3OH<=>IC4H9O2H+CH2OH 6.300E+12 0.000 1.936E+04
REV/ 1.000E+09 0.000 1.000E+04 /
IC4H9O2+C2H5OH<=>IC4H9O2H+PC2H4OH 6.300E+12 0.000 1.936E+04
REV/ 3.061E+12 0.000 2.210E+04 /
IC4H9O2+C2H5OH<=>IC4H9O2H+SC2H4OH 4.200E+12 0.000 1.500E+04
REV/ 2.040E+12 0.000 1.774E+04 /
IC4H9O2+CH3O2<=>IC4H9O+CH3O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H9O2+CH3O2<=>TC4H9O+CH3O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+C2H5O2<=>IC4H9O+C2H5O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H9O2+C2H5O2<=>TC4H9O+C2H5O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+CH3CO3<=>IC4H9O+CH3CO2+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H9O2+CH3CO3<=>TC4H9O+CH3CO2+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+IC4H9O2<=>O2+IC4H9O+IC4H9O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+TC4H9O2<=>IC4H9O+TC4H9O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H9O2+TC4H9O2<=>O2+TC4H9O+TC4H9O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+PC4H9O2<=>IC4H9O+PC4H9O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H9O2+PC4H9O2<=>TC4H9O+PC4H9O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+SC4H9O2<=>IC4H9O+SC4H9O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H9O2+SC4H9O2<=>TC4H9O+SC4H9O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+NC3H7O2<=>IC4H9O+NC3H7O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H9O2+NC3H7O2<=>TC4H9O+NC3H7O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+IC3H7O2<=>IC4H9O+IC3H7O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H9O2+IC3H7O2<=>TC4H9O+IC3H7O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+HO2<=>IC4H9O+OH+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H9O2+HO2<=>TC4H9O+OH+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H9O2+CH3<=>IC4H9O+CH3O 7.000E+12 0.000 -1.000E+03
REV/ 5.720E+12 0.003 2.802E+04 /
IC4H9O2+C2H5<=>IC4H9O+C2H5O 7.000E+12 0.000 -1.000E+03
REV/ 8.133E+14 -0.599 3.043E+04 /
IC4H9O2+IC3H7<=>IC4H9O+IC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 1.387E+15 -0.432 3.110E+04 /
IC4H9O2+NC3H7<=>IC4H9O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 8.212E+14 -0.568 2.910E+04 /
IC4H9O2+PC4H9<=>IC4H9O+PC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.139E+15 -0.618 2.878E+04 /
IC4H9O2+SC4H9<=>IC4H9O+SC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.969E+17 -1.110 3.049E+04 /
IC4H9O2+IC4H9<=>IC4H9O+IC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 4.900E+14 -0.533 3.032E+04 /
IC4H9O2+TC4H9<=>IC4H9O+TC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 5.390E+17 -1.204 3.243E+04 /
IC4H9O2+C3H5-A<=>IC4H9O+C3H5O 7.000E+12 0.000 -1.000E+03
REV/ 2.119E+11 0.184 1.544E+04 /
IC4H9O2+C4H71-3<=>IC4H9O+C4H7O 7.000E+12 0.000 -1.000E+03
REV/ 1.095E+14 -0.745 1.749E+04 /
IC4H9O2+IC4H7<=>IC4H9O+IC4H7O 7.000E+12 0.000 -1.000E+03
REV/ 4.512E+11 0.175 1.460E+04 /
TC4H9O2+CH3<=>TC4H9O+CH3O 7.000E+12 0.000 -1.000E+03
REV/ 7.824E+11 0.229 2.834E+04 /
TC4H9O2+C2H5<=>TC4H9O+C2H5O 7.000E+12 0.000 -1.000E+03
REV/ 1.112E+14 -0.372 3.075E+04 /
TC4H9O2+IC3H7<=>TC4H9O+IC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 1.898E+14 -0.206 3.142E+04 /
TC4H9O2+NC3H7<=>TC4H9O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 1.123E+14 -0.341 2.942E+04 /
TC4H9O2+PC4H9<=>TC4H9O+PC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 1.558E+14 -0.392 2.910E+04 /
TC4H9O2+SC4H9<=>TC4H9O+SC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 2.693E+16 -0.883 3.081E+04 /
TC4H9O2+IC4H9<=>TC4H9O+IC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 6.703E+13 -0.307 3.064E+04 /
TC4H9O2+TC4H9<=>TC4H9O+TC4H9O 7.000E+12 0.000 -1.000E+03
REV/ 7.373E+16 -0.978 3.275E+04 /
TC4H9O2+C3H5-A<=>TC4H9O+C3H5O 7.000E+12 0.000 -1.000E+03
REV/ 2.898E+10 0.411 1.576E+04 /
TC4H9O2+C4H71-3<=>TC4H9O+C4H7O 7.000E+12 0.000 -1.000E+03
REV/ 1.497E+13 -0.519 1.781E+04 /
TC4H9O2+IC4H7<=>TC4H9O+IC4H7O 7.000E+12 0.000 -1.000E+03
REV/ 6.172E+10 0.401 1.492E+04 /
IC4H9O2H<=>IC4H9O+OH 1.500E+16 0.000 4.250E+04
REV/ 1.233E+08 1.712 -2.942E+03 /
TC4H9O2H<=>TC4H9O+OH 5.950E+15 0.000 4.254E+04
REV/ 6.677E+06 1.939 -2.582E+03 /
IC4H9O+HO2<=>IC3H7CHO+H2O2 1.000E+12 0.000 0.000E+00
REV/ 1.380E+13 -0.250 7.213E+04 /
IC4H9O+OH<=>IC3H7CHO+H2O 1.810E+13 0.000 0.000E+00
REV/ 4.209E+13 0.080 1.036E+05 /
IC4H9O+CH3<=>IC3H7CHO+CH4 2.400E+13 0.000 0.000E+00
REV/ 3.368E+14 0.080 8.892E+04 /
IC4H9O+O<=>IC3H7CHO+OH 6.000E+12 0.000 0.000E+00
REV/ 1.415E+12 0.080 8.635E+04 /
IC4H9O+H<=>IC3H7CHO+H2 1.990E+13 0.000 0.000E+00
REV/ 1.069E+13 0.080 8.844E+04 /
IC4H9O<=>IC3H7CHO+H 4.000E+14 0.000 2.150E+04
REV/ 1.139E+10 1.080 2.500E+03 /
IC4H9O<=>CH2O+IC3H7 2.000E+14 0.000 1.750E+04
REV/ 1.877E+02 2.796 4.591E+03 /
TC4H9O<=>CH3COCH3+CH3 9.558E+22 -2.548 1.865E+04
REV/ 1.500E+11 0.000 1.190E+04 /
IC4H9O+O2<=>IC3H7CHO+HO2 1.930E+11 0.000 1.660E+03
REV/ 7.026E+08 0.564 3.320E+04 /
TC4H9O+O2<=>IC4H8O+HO2 8.100E+11 0.000 4.700E+03
REV/ 1.000E+11 0.000 3.200E+04 /
! RO2 = QOOH ISOMERIZATION
IC4H9O2<=>IC4H8O2H-I 7.500E+10 0.000 2.440E+04
REV/ 1.815E+11 -0.507 8.946E+03 /
TC4H9O2<=>TC4H8O2H-I 9.000E+11 0.000 3.450E+04
REV/ 2.027E+09 0.123 1.694E+04 /
IC4H9O2<=>IC4H8O2H-T 1.000E+11 0.000 2.920E+04
REV/ 5.085E+06 0.780 1.588E+04 /
! RO2 = ALKENE + HO2 REACTIONS
IC4H9O2<=>IC4H8+HO2 2.265E+35 -7.220 3.949E+04
REV/ 2.996E+26 -5.331 2.124E+04 /
TC4H9O2<=>IC4H8+HO2 7.612E+42 -9.410 4.149E+04
REV/ 6.344E+31 -7.203 1.716E+04 /
! QOOH + O2 ADDITION REACTIONS
IC4H8OOH-IO2<=>IC4H8O2H-I+O2 1.440E+20 -1.627 3.569E+04
REV/ 2.260E+12 0.000 0.000E+00 /
TC4H8OOH-IO2<=>TC4H8O2H-I+O2 5.167E+22 -2.257 3.780E+04
REV/ 2.260E+12 0.000 0.000E+00 /
IC4H8OOH-TO2<=>IC4H8O2H-T+O2 2.266E+27 -3.233 3.964E+04
REV/ 1.410E+13 0.000 0.000E+00 /
! O2QOOH = KETOHYDROPEROXIDES REACTIONS
IC4H8OOH-IO2<=>IC4KETII+OH 5.000E+10 0.000 2.140E+04
REV/ 1.986E+03 1.455 4.442E+04 /
IC4H8OOH-TO2<=>IC4KETIT+OH 4.000E+11 0.000 3.150E+04
REV/ 1.910E+05 1.240 5.383E+04 /
! O2QOOH ISOMERIZATION
TC4H8OOH-IO2<=>TIC4H7Q2-I 7.500E+10 0.000 2.440E+04
REV/ 6.360E+08 0.091 1.172E+04 /
TIC4H7Q2-I<=>IC4H7OOH+HO2 1.940E+20 -2.190 2.259E+04
REV/ 1.000E+11 0.000 1.060E+04 /
IC4H8OOH-IO2<=>IIC4H7Q2-I 3.750E+10 0.000 2.440E+04
REV/ 8.986E+08 -0.088 1.190E+04 /
IC4H8OOH-IO2<=>IIC4H7Q2-T 1.000E+11 0.000 2.920E+04
REV/ 9.448E+07 0.406 2.120E+04 /
IC4H8OOH-TO2<=>TIC4H7Q2-I 6.000E+11 0.000 3.450E+04
REV/ 5.088E+09 0.091 2.182E+04 /
IIC4H7Q2-I<=>AC3H5OOH+CH2O2H 7.631E+19 -1.740 3.831E+04
REV/ 8.500E+10 0.000 1.060E+04 /
IIC4H7Q2-T<=>IC4H7OOH+HO2 4.076E+17 -1.560 1.839E+04
REV/ 1.000E+11 0.000 7.800E+03 /
! KETOHYDROPEROXIDES DECOMPOSITION REACTIONS
IC4KETII<=>CH2O+C2H5CO+OH 1.500E+16 0.000 4.200E+04
REV/ 0.000E+00 0.000 0.000E+00 /
IC4KETIT<=>CH3COCH3+HCO+OH 9.500E+15 0.000 4.254E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! QOOH = ALKENE + HO2 REACTIONS
TC4H8O2H-I<=>IC4H8+HO2 1.073E+20 -2.085 1.939E+04
REV/ 3.970E+11 0.000 1.262E+04 /
IC4H8O2H-T<=>IC4H8+HO2 1.526E+16 -1.109 1.756E+04
REV/ 3.970E+11 0.000 1.262E+04 /
! QOOH = CYCLIC ETHERS + OH REACTIONS
IC4H8O2H-I<=>CC4H8O+OH 4.470E+11 0.000 2.190E+04
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H8O2H-T<=>IC4H8O+OH 3.090E+12 0.000 1.340E+04
REV/ 0.000E+00 0.000 0.000E+00 /
TC4H8O2H-I<=>IC4H8O+OH 3.980E+12 0.000 1.700E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! QOOH = CARBONYL + ALKENE + OH REACTIONS
IC4H8O2H-I<=>OH+CH2O+C3H6 8.451E+15 -0.680 2.917E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! ISO CYCLIC ETHERS REACTIONS
IC4H8O<=>IC3H7CHO 4.180E+13 0.000 5.272E+04
REV/ 1.392E+10 0.550 7.205E+04 /
IC4H8O+OH<=>IC3H6CHO+H2O 1.250E+12 0.000 0.000E+00
REV/ 9.609E+05 1.069 3.656E+04 /
IC4H8O+H<=>IC3H6CHO+H2 1.250E+12 0.000 0.000E+00
REV/ 9.063E+04 1.175 2.167E+04 /
IC4H8O+HO2<=>IC3H6CHO+H2O2 2.500E+12 0.000 1.500E+04
REV/ 1.049E+08 0.480 2.066E+04 /
IC4H8O+CH3O2<=>IC3H6CHO+CH3O2H 2.500E+12 0.000 1.900E+04
REV/ 2.040E+09 0.036 2.307E+04 /
IC4H8O+CH3<=>IC3H6CHO+CH4 5.000E+10 0.000 1.000E+04
REV/ 3.307E+06 0.729 3.321E+04 /
IC4H8O+O<=>IC3H6CHO+OH 1.250E+12 0.000 0.000E+00
REV/ 4.704E+04 1.156 2.025E+04 /
CC4H8O+OH<=>CH2O+C3H5-A+H2O 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CC4H8O+H<=>CH2O+C3H5-A+H2 3.510E+07 2.000 5.000E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CC4H8O+O<=>CH2O+C3H5-A+OH 1.124E+14 0.000 5.200E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CC4H8O+HO2<=>CH2O+C3H5-A+H2O2 1.000E+13 0.000 1.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
CC4H8O+CH3O2<=>CH2O+C3H5-A+CH3O2H 1.000E+13 0.000 1.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
CC4H8O+CH3<=>CH2O+C3H5-A+CH4 2.000E+11 0.000 1.000E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! ISOBUTANAL REACTIONS
IC3H7CHO<=>TC3H6CHO+H 2.304E+18 -0.910 9.200E+04
REV/ 2.000E+14 0.000 0.000E+00 /
IC3H7CHO<=>IC3H7+HCO 1.129E+17 -0.030 7.976E+04
REV/ 1.810E+13 0.000 0.000E+00 /
IC3H7CHO+HO2<=>IC3H7CO+H2O2 3.000E+12 0.000 1.192E+04
REV/ 7.987E+11 -0.062 1.036E+04 /
IC3H7CHO+CH3<=>IC3H7CO+CH4 3.980E+12 0.000 8.700E+03
REV/ 2.325E+13 -0.060 2.563E+04 /
IC3H7CHO+O<=>IC3H7CO+OH 7.180E+12 0.000 1.389E+03
REV/ 7.052E+11 -0.060 1.574E+04 /
IC3H7CHO+O2<=>IC3H7CO+HO2 4.000E+13 0.000 3.760E+04
REV/ 1.625E+11 0.270 -3.432E+03 /
IC3H7CHO+OH<=>IC3H7CO+H2O 2.690E+10 0.760 -3.400E+02
REV/ 1.164E+10 0.750 3.120E+04 /
IC3H7CHO+H<=>IC3H7CO+H2 2.600E+12 0.000 2.600E+03
REV/ 1.196E+09 0.633 1.704E+04 /
IC3H7CHO+HO2<=>TC3H6CHO+H2O2 8.000E+10 0.000 1.192E+04
REV/ 3.366E+12 -0.420 1.105E+04 /
IC3H7CHO+OH<=>TC3H6CHO+H2O 1.684E+12 0.000 -7.810E+02
REV/ 1.194E+13 -0.090 2.981E+04 /
IC3H7CHO+OH<=>IC3H6CHO+H2O 3.120E+06 2.000 -2.980E+02
REV/ 6.388E+05 1.990 1.913E+04 /
IC3H7CHO+HO2<=>IC3H6CHO+H2O2 2.740E+04 2.550 1.550E+04
REV/ 3.330E+04 2.210 3.468E+03 /
IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H 4.760E+04 2.550 1.649E+04
REV/ 2.377E+05 2.040 3.742E+03 /
IC3H7CO<=>IC3H7+CO 2.869E+20 -2.194 1.497E+04
REV/ 1.500E+11 0.000 4.810E+03 /
IC3H6CHO<=>C3H6+HCO 1.031E+15 -0.620 2.317E+04
REV/ 1.000E+11 0.000 7.800E+03 /
IC3H6CHO<=>C2H3CHO+CH3 2.425E+13 -0.270 2.247E+04
REV/ 1.000E+11 0.000 7.800E+03 /
TC3H6CHO+HO2<=>TC3H6OCHO+OH 9.640E+12 0.000 0.000E+00
REV/ 2.018E+17 -1.200 2.101E+04 /
TC3H6OCHO<=>CH3COCH3+HCO 3.980E+13 0.000 9.700E+03
REV/ 2.173E+08 0.800 1.424E+04 /
TC3H6CHO<=>IC3H5CHO+H 1.325E+14 0.010 3.934E+04
REV/ 1.300E+13 0.000 1.200E+03 /
TC3H6CHO<=>IC3H6CO+H 4.086E+14 -0.072 4.241E+04
REV/ 1.300E+13 0.000 4.800E+03 /
TC3H6CHO+H2<=>IC3H7CHO+H 2.160E+05 2.380 1.899E+04
REV/ 1.319E+05 2.470 3.550E+03 /
TC3H6CHO+CH2O<=>IC3H7CHO+HCO 2.520E+08 1.900 1.819E+04
REV/ 1.229E+07 1.990 1.742E+04 /
TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 4.700E+02 3.300 1.984E+04
REV/ 6.613E+00 3.390 8.672E+03 /
TC3H6CHO+O2<=>IC3H5CHO+HO2 2.725E-19 0.000 7.240E+03
REV/ 1.390E+11 -0.200 1.731E+04 /
TC3H6CHO+O2<=>CH3COCH3+CO+OH 3.620E-20 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
TC3H6CHO+HO2<=>IC3H7CHO+O2 3.675E+12 0.000 1.310E+03
REV/ 1.236E+14 -0.240 4.335E+04 /
TC3H6CHO+CH3<=>IC3H5CHO+CH4 3.010E+12 -0.320 -1.310E+02
REV/ 2.207E+15 -0.850 6.790E+04 /
TC3H6OHCHO<=>TC3H6CHO+OH 9.990E+20 -1.460 8.748E+04
REV/ 5.000E+13 0.000 0.000E+00 /
TC3H6OHCHO<=>TC3H6OH+HCO 5.164E+23 -1.900 7.685E+04
REV/ 1.810E+13 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ISOBUTENE IC4H8 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
IC4H8OH<=>IC4H8+OH 9.232E+14 -0.562 2.805E+04
REV/ 9.930E+11 0.000 -9.600E+02 /
IO2C4H8OH<=>IC4H8OH+O2 1.917E+21 -2.347 3.579E+04
REV/ 1.200E+11 0.000 -1.100E+03 /
IO2C4H8OH<=>CH3COCH3+CH2O+OH 1.250E+10 0.000 1.890E+04
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H8<=>C3H5-T+CH3 1.920E+66 -14.220 1.281E+05
REV/ 1.561E+56 -12.293 2.610E+04 /
IC4H8<=>IC4H7+H 3.070E+55 -11.490 1.143E+05
REV/ 1.428E+55 -11.738 2.640E+04 /
IC4H8+H<=>C3H6+CH3 5.680E+33 -5.720 2.000E+04
REV/ 6.093E+26 -4.209 2.720E+04 /
IC4H8+H<=>IC4H7+H2 3.400E+05 2.500 2.492E+03
REV/ 6.320E+04 2.528 1.816E+04 /
IC4H8+O<=>CH2CO+CH3+CH3 3.330E+07 1.760 7.600E+01
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H8+O<=>IC3H6CO+H+H 1.660E+07 1.760 7.600E+01
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H8+O<=>IC4H7+OH 1.206E+11 0.700 7.633E+03
REV/ 1.164E+10 0.709 2.189E+04 /
IC4H8+CH3<=>IC4H7+CH4 4.420E+00 3.500 5.675E+03
REV/ 7.495E+02 3.082 2.289E+04 /
IC4H8+HO2<=>IC4H7+H2O2 1.928E+04 2.600 1.391E+04
REV/ 2.073E+06 1.933 1.358E+04 /
IC4H8+O2CHO<=>IC4H7+HO2CHO 1.928E+04 2.600 1.391E+04
REV/ 6.514E-07 4.900 -3.468E+03 /
IC4H8+O2<=>IC4H7+HO2 6.000E+12 0.000 3.990E+04
REV/ 5.848E+12 -0.320 8.830E+02 /
IC4H8+C3H5-A<=>IC4H7+C3H6 7.940E+11 0.000 2.050E+04
REV/ 4.400E+20 -1.330 6.061E+04 /
IC4H8+C3H5-S<=>IC4H7+C3H6 7.940E+11 0.000 2.050E+04
REV/ 5.592E+20 -1.270 8.217E+04 /
IC4H8+C3H5-T<=>IC4H7+C3H6 7.940E+11 0.000 2.050E+04
REV/ 5.592E+20 -1.270 8.017E+04 /
IC4H8+OH<=>IC4H7+H2O 5.200E+06 2.000 -2.980E+02
REV/ 1.025E+07 1.922 3.027E+04 /
IC4H8+O<=>IC3H7+HCO 1.580E+07 1.760 -1.216E+03
REV/ 4.538E+00 3.060 2.169E+04 /
IC4H8+CH3O2<=>IC4H7+CH3O2H 1.928E+04 2.600 1.391E+04
REV/ 4.034E+07 1.488 1.199E+04 /
IC4H8+HO2<=>IC4H8O+OH 1.290E+12 0.000 1.334E+04
REV/ 1.000E+12 0.000 7.500E+03 /
IC4H7+O2<=>IC3H5CHO+OH 2.470E+13 -0.450 2.302E+04
REV/ 3.372E+13 -0.577 7.301E+04 /
IC4H7+O2<=>CH3COCH2+CH2O 7.140E+15 -1.210 2.105E+04
REV/ 1.700E+12 -0.407 8.825E+04 /
IC4H7+O2<=>C3H4-A+CH2O+OH 7.290E+29 -5.710 2.145E+04
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H7+O<=>IC3H5CHO+H 6.030E+13 0.000 0.000E+00
REV/ 2.844E+16 -0.519 6.673E+04 /
IC4H7<=>C3H4-A+CH3 1.230E+47 -9.740 7.426E+04
REV/ 1.649E+38 -7.768 2.254E+04 /
CH3O2+IC4H7<=>CH3O+IC4H7O 7.000E+12 0.000 -1.000E+03
REV/ 2.138E+11 0.349 1.506E+04 /
IC4H7+HO2<=>IC4H7O+OH 7.000E+12 0.000 -1.000E+03
REV/ 3.418E+12 0.050 1.082E+04 /
IC4H7O<=>C3H5-T+CH2O 2.925E+21 -2.391 3.559E+04
REV/ 1.000E+11 0.000 1.260E+04 /
IC4H7O<=>IC4H6OH 1.391E+11 0.000 1.560E+04
REV/ 4.233E+11 -0.164 3.167E+04 /
IC4H7O<=>IC3H5CHO+H 5.000E+13 0.000 2.910E+04
REV/ 6.670E+13 -0.105 1.841E+04 /
IC4H7O+O2<=>IC3H5CHO+HO2 3.000E+10 0.000 1.649E+03
REV/ 6.312E+10 -0.140 3.898E+04 /
IC4H7O+HO2<=>IC3H5CHO+H2O2 3.000E+11 0.000 0.000E+00
REV/ 8.930E+14 -0.800 7.850E+04 /
IC4H7O+CH3<=>IC3H5CHO+CH4 2.400E+13 0.000 0.000E+00
REV/ 7.261E+16 -0.470 9.529E+04 /
IC4H7O+O<=>IC3H5CHO+OH 6.000E+12 0.000 0.000E+00
REV/ 3.052E+14 -0.470 9.272E+04 /
IC4H7O+OH<=>IC3H5CHO+H2O 1.810E+13 0.000 0.000E+00
REV/ 9.076E+15 -0.470 1.100E+05 /
IC4H7O+H<=>IC3H5CHO+H2 1.990E+13 0.000 0.000E+00
REV/ 2.305E+15 -0.470 9.481E+04 /
IC4H6OH+H2<=>IC4H7OH+H 2.160E+04 2.380 1.899E+04
REV/ 5.614E+02 2.980 1.399E+03 /
IC4H6OH+HO2<=>IC4H7OH+O2 5.570E+13 -0.315 8.620E+02
REV/ 6.000E+13 0.000 3.990E+04 /
IC4H6OH+CH2O<=>IC4H7OH+HCO 6.300E+08 1.900 1.819E+04
REV/ 2.101E+07 2.153 1.773E+04 /
IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 4.700E+02 3.300 1.984E+04
REV/ 2.814E-01 3.900 6.521E+03 /
IC4H6OH<=>C3H4-A+CH2OH 7.244E+19 -1.859 5.705E+04
REV/ 1.000E+11 0.000 9.200E+03 /
IC4H7OH<=>IC4H6OH+H 4.902E+16 -0.400 8.985E+04
REV/ 1.000E+14 0.000 0.000E+00 /
IC4H7OH+HO2<=>IC4H6OH+H2O2 7.644E+03 2.712 1.393E+04
REV/ 7.830E+05 2.050 1.358E+04 /
! ISOBUTENAL REACTION SET
IC3H5CHO+OH<=>IC3H5CO+H2O 2.690E+10 0.760 -3.400E+02
REV/ 4.400E+10 0.780 3.608E+04 /
IC3H5CHO+HO2<=>IC3H5CO+H2O2 1.000E+12 0.000 1.192E+04
REV/ 9.709E+12 -0.310 1.688E+04 /
IC3H5CHO+CH3<=>IC3H5CO+CH4 3.980E+12 0.000 8.700E+03
REV/ 3.928E+13 0.020 3.045E+04 /
IC3H5CHO+O<=>IC3H5CO+OH 7.180E+12 0.000 1.389E+03
REV/ 1.191E+12 0.020 2.056E+04 /
IC3H5CHO+O2<=>IC3H5CO+HO2 2.000E+13 0.000 4.070E+04
REV/ 1.824E+11 0.311 5.337E+03 /
IC3H5CHO+H<=>IC3H5CO+H2 2.600E+12 0.000 2.600E+03
REV/ 9.822E+11 0.020 2.387E+04 /
IC3H5CO<=>C3H5-T+CO 1.278E+20 -1.890 3.446E+04
REV/ 1.510E+11 0.000 4.809E+03 /
IC4H7OOH<=>IC4H7O+OH 6.400E+15 0.000 4.555E+04
REV/ 1.000E+11 0.000 0.000E+00 /
IC4H8OH<=>IC4H7OH+H 1.708E+12 0.277 3.885E+04
REV/ 1.000E+13 0.000 1.200E+03 /
IC4H7O+H2<=>IC4H7OH+H 9.050E+06 2.000 1.783E+04
REV/ 7.160E+05 2.440 1.631E+04 /
IC4H7O+CH2O<=>IC4H7OH+HCO 1.150E+11 0.000 1.280E+03
REV/ 3.020E+11 0.000 1.816E+04 /
IC4H7OH<=>IC4H7O+H 5.969E+16 -0.560 1.059E+05
REV/ 4.000E+13 0.000 0.000E+00 /
IC4H7OH<=>IC4H7+OH 7.310E+16 -0.410 7.970E+04
REV/ 3.000E+13 0.000 0.000E+00 /
IC4H7OH<=>CH2CCH2OH+CH3 1.247E+20 -0.980 9.857E+04
REV/ 3.000E+13 0.000 0.000E+00 /
! 2-METHYL-1-PROPEN-1-ONE IC3H6CO REACTION
IC3H6CO+OH<=>IC3H7+CO2 1.730E+12 0.000 -1.010E+03
REV/ 2.577E+14 -0.430 5.548E+04 /
TC3H6OH<=>CH3COCH3+H 8.981E+11 0.271 3.299E+04
REV/ 8.000E+12 0.000 9.500E+03 /
TC3H6OH<=>IC3H5OH+H 4.211E+10 1.005 4.090E+04
REV/ 6.250E+11 0.510 4.020E+03 /
IC3H5OH<=>C3H5-T+OH 7.369E+19 -0.940 1.091E+05
REV/ 5.000E+13 0.000 0.000E+00 /
TC3H6O2CHO<=>TC3H6CHO+O2 2.458E+25 -4.065 2.708E+04
REV/ 1.990E+17 -2.100 0.000E+00 /
TC3H6O2CHO<=>IC3H5O2HCHO 6.000E+11 0.000 2.988E+04
REV/ 3.014E+12 -0.516 1.711E+04 /
TC3H6O2CHO<=>TC3H6O2HCO 1.000E+11 0.000 2.575E+04
REV/ 1.628E+12 -0.516 2.510E+04 /
IC3H5O2HCHO<=>IC3H5CHO+HO2 8.944E+20 -2.440 1.503E+04
REV/ 2.230E+11 0.000 1.060E+04 /
TC3H6O2HCO<=>CH3COCH3+CO+OH 4.244E+18 -1.430 4.800E+03
REV/ 0.000E+00 0.000 0.000E+00 /
TC3H6OH+O2<=>CH3COCH3+HO2 2.230E+13 0.000 0.000E+00
REV/ 6.529E+17 -1.190 2.561E+04 /
IC3H6CO+OH<=>TC3H6OH+CO 2.000E+12 0.000 -1.010E+03
REV/ 1.009E+09 0.900 3.154E+04 /
TC4H8CHO<=>IC3H5CHO+CH3 1.000E+13 0.000 2.629E+04
REV/ 2.230E+11 0.000 1.060E+04 /
TC4H8CHO<=>IC4H8+HCO 8.520E+12 0.000 2.009E+04
REV/ 1.000E+11 0.000 6.000E+03 /
O2C4H8CHO<=>TC4H8CHO+O2 1.519E+19 -1.440 3.451E+04
REV/ 2.000E+12 0.000 0.000E+00 /
O2C4H8CHO<=>O2HC4H8CO 2.160E+11 0.000 1.536E+04
REV/ 1.173E+13 -0.680 1.488E+04 /
O2HC4H8CO<=>IC4H8O2H-T+CO 3.299E+22 -2.720 1.176E+04
REV/ 1.500E+11 0.000 4.809E+03 /
IC4H7O+IC4H8<=>IC4H7OH+IC4H7 2.700E+11 0.000 4.000E+03
REV/ 1.000E+10 0.000 9.000E+03 /
IC4H6OH+HO2<=>CH2CCH2OH+CH2O+OH 1.446E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH 7.940E+11 0.000 2.050E+04
REV/ 2.750E+11 -0.050 2.847E+04 /
C3H5OH+HO2<=>CH2CCH2OH+H2O2 1.761E+09 0.280 2.259E+04
REV/ 3.010E+09 0.000 2.583E+03 /
C3H5OH+OH<=>CH2CCH2OH+H2O 5.060E+12 0.000 5.960E+03
REV/ 1.457E+12 0.050 1.741E+04 /
C3H5OH+H<=>CH2CCH2OH+H2 3.900E+05 2.500 5.821E+03
REV/ 2.594E+04 2.550 2.121E+03 /
C3H5OH+O2<=>CH2CCH2OH+HO2 4.000E+13 0.000 6.069E+04
REV/ 4.833E+10 0.380 -4.920E+02 /
C3H5OH+CH3<=>CH2CCH2OH+CH4 2.400E+11 0.000 8.030E+03
REV/ 4.170E+11 0.050 4.810E+03 /
C3H5OH<=>CH2CCH2OH+H 2.835E+19 -1.050 1.111E+05
REV/ 1.000E+14 0.000 0.000E+00 /
CH2CCH2OH+O2<=>CH2OH+CO+CH2O 4.335E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH2CCH2OH<=>C2H2+CH2OH 2.163E+40 -8.310 4.511E+04
REV/ 1.610E+40 -8.580 2.033E+04 /
CH2CCH2OH<=>C3H4-A+OH 6.697E+16 -1.110 4.258E+04
REV/ 8.500E+12 0.000 2.000E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! N-PENTANE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! INITIATION REACTIONS
NC5H12<=>C5H11-1+H 1.375E+17 -0.360 1.012E+05
REV/ 3.610E+13 0.000 0.000E+00 /
NC5H12<=>C5H11-2+H 3.325E+18 -0.763 9.880E+04
REV/ 3.610E+13 0.000 0.000E+00 /
NC5H12<=>C5H11-3+H 1.602E+18 -0.758 9.879E+04
REV/ 3.610E+13 0.000 0.000E+00 /
NC5H12<=>CH3+PC4H9 6.101E+22 -1.862 8.943E+04
REV/ 4.000E+12 0.000 -5.960E+02 /
NC5H12<=>NC3H7+C2H5 3.082E+24 -2.269 8.844E+04
REV/ 4.000E+12 0.000 -5.960E+02 /
NC5H12+O2<=>C5H11-1+HO2 4.200E+13 0.000 5.280E+04
REV/ 2.311E+10 0.288 4.460E+02 /
NC5H12+O2<=>C5H11-2+HO2 2.800E+13 0.000 5.016E+04
REV/ 6.370E+08 0.691 2.310E+02 /
NC5H12+O2<=>C5H11-3+HO2 1.400E+13 0.000 5.016E+04
REV/ 6.611E+08 0.686 2.390E+02 /
! H-ABSTRACTION REACTION
NC5H12+H<=>C5H11-1+H2 3.490E+05 2.690 6.450E+03
REV/ 3.662E+01 3.326 8.780E+03 /
NC5H12+H<=>C5H11-2+H2 2.600E+06 2.400 4.471E+03
REV/ 1.128E+01 3.439 9.236E+03 /
NC5H12+H<=>C5H11-3+H2 1.300E+06 2.400 4.471E+03
REV/ 1.171E+01 3.434 9.244E+03 /
NC5H12+OH<=>C5H11-1+H2O 2.570E+07 1.800 9.540E+02
REV/ 2.859E+04 2.330 1.818E+04 /
NC5H12+OH<=>C5H11-2+H2O 4.900E+06 2.000 -5.960E+02
REV/ 2.254E+02 2.933 1.906E+04 /
NC5H12+OH<=>C5H11-3+H2O 2.450E+06 2.000 -5.960E+02
REV/ 2.339E+02 2.928 1.907E+04 /
NC5H12+O<=>C5H11-1+OH 2.092E+06 2.424 4.766E+03
REV/ 1.139E+02 3.041 5.684E+03 /
NC5H12+O<=>C5H11-2+OH 1.189E+06 2.439 2.846E+03
REV/ 2.678E+00 3.459 6.199E+03 /
NC5H12+O<=>C5H11-3+OH 5.946E+05 2.439 2.846E+03
REV/ 2.779E+00 3.454 6.207E+03 /
NC5H12+CH3<=>C5H11-1+CH4 9.040E-01 3.650 7.154E+03
REV/ 8.653E-02 3.840 1.102E+04 /
NC5H12+CH3<=>C5H11-2+CH4 1.680E+05 2.133 7.574E+03
REV/ 6.650E+02 2.726 1.388E+04 /
NC5H12+CH3<=>C5H11-3+CH4 8.400E+04 2.133 7.574E+03
REV/ 6.901E+02 2.721 1.389E+04 /
NC5H12+HO2<=>C5H11-1+H2O2 4.080E+01 3.590 1.716E+04
REV/ 2.477E+00 3.531 3.490E+03 /
NC5H12+HO2<=>C5H11-2+H2O2 1.264E+02 3.370 1.372E+04
REV/ 3.173E-01 3.714 2.483E+03 /
NC5H12+HO2<=>C5H11-3+H2O2 6.320E+01 3.370 1.372E+04
REV/ 3.293E-01 3.709 2.491E+03 /
NC5H12+CH3O2<=>C5H11-1+CH3O2H 1.386E+00 3.970 1.828E+04
REV/ 1.637E+00 3.466 3.016E+03 /
NC5H12+CH3O2<=>C5H11-2+CH3O2H 2.037E+01 3.580 1.481E+04
REV/ 9.948E-01 3.479 1.975E+03 /
NC5H12+CH3O2<=>C5H11-3+CH3O2H 1.019E+01 3.580 1.481E+04
REV/ 1.032E+00 3.474 1.983E+03 /
NC5H12+C2H5<=>C5H11-1+C2H6 1.000E+11 0.000 1.340E+04
REV/ 3.200E+11 0.000 1.230E+04 /
NC5H12+C2H5<=>C5H11-2+C2H6 1.000E+11 0.000 1.040E+04
REV/ 1.000E+11 0.000 1.290E+04 /
NC5H12+C2H5<=>C5H11-3+C2H6 5.000E+10 0.000 1.040E+04
REV/ 1.000E+11 0.000 1.290E+04 /
NC5H12+C2H3<=>C5H11-1+C2H4 1.000E+12 0.000 1.800E+04
REV/ 2.600E+12 0.000 2.540E+04 /
NC5H12+C2H3<=>C5H11-2+C2H4 8.000E+11 0.000 1.680E+04
REV/ 2.000E+12 0.000 2.420E+04 /
NC5H12+C2H3<=>C5H11-3+C2H4 4.000E+11 0.000 1.680E+04
REV/ 2.000E+12 0.000 2.420E+04 /
NC5H12+C5H11-1<=>C5H11-2+NC5H12 1.000E+11 0.000 1.040E+04
REV/ 1.000E+11 0.000 1.290E+04 /
NC5H12+C5H11-1<=>C5H11-3+NC5H12 5.000E+10 0.000 1.040E+04
REV/ 1.000E+11 0.000 1.290E+04 /
NC5H12+C5H11-2<=>C5H11-3+NC5H12 5.000E+10 0.000 1.230E+04
REV/ 1.000E+11 0.000 1.230E+04 /
NC5H12+O2CHO<=>C5H11-1+HO2CHO 1.680E+13 0.000 2.044E+04
REV/ 1.368E+00 3.110 2.295E+03 /
NC5H12+O2CHO<=>C5H11-2+HO2CHO 1.120E+13 0.000 1.769E+04
REV/ 4.306E+03 2.130 4.147E+03 /
NC5H12+O2CHO<=>C5H11-3+HO2CHO 5.600E+12 0.000 1.769E+04
REV/ 4.318E+03 2.130 4.149E+03 /
NC5H12+CH3O<=>C5H11-1+CH3OH 3.000E+11 0.000 7.000E+03
REV/ 1.200E+10 0.000 9.200E+03 /
NC5H12+CH3O<=>C5H11-2+CH3OH 2.200E+11 0.000 5.000E+03
REV/ 9.000E+09 0.000 7.200E+03 /
NC5H12+CH3O<=>C5H11-3+CH3OH 1.100E+11 0.000 5.000E+03
REV/ 9.000E+09 0.000 7.200E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTYL RADICALS REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C5H11-1<=>C2H4+NC3H7 2.094E+12 0.451 2.943E+04
REV/ 5.750E+03 2.480 6.130E+03 /
C5H11-2<=>C3H6+C2H5 7.990E+11 0.635 2.936E+04
REV/ 5.750E+03 2.480 6.130E+03 /
C5H11-3<=>C4H8-1+CH3 2.072E+10 1.119 3.046E+04
REV/ 5.750E+03 2.480 6.130E+03 /
C5H11-1<=>H+C5H10-1 3.354E+11 0.608 3.564E+04
REV/ 2.500E+11 0.510 2.620E+03 /
C5H11-2<=>C5H10-1+H 2.353E+10 1.011 3.668E+04
REV/ 4.240E+11 0.510 1.230E+03 /
C5H11-2<=>C5H10-2+H 3.988E+11 0.410 3.522E+04
REV/ 2.500E+11 0.510 2.620E+03 /
C5H11-3<=>C5H10-2+H 8.277E+11 0.405 3.523E+04
REV/ 2.500E+11 0.510 2.620E+03 /
C5H11-1<=>C5H11-2 3.875E+09 0.353 1.976E+04
REV/ 1.602E+08 0.756 2.220E+04 /
C5H11-1<=>C5H11-3 3.800E+10 0.670 3.660E+04
REV/ 3.262E+09 1.068 3.904E+04 /
C5H11-2<=>C5H11-3 3.560E+10 0.880 3.910E+04
REV/ 7.389E+10 0.875 3.911E+04 /
C5H11-1+O2<=>C5H10-1+HO2 8.370E-01 3.590 1.196E+04
REV/ 1.307E+00 3.420 2.781E+04 /
C5H11-2+O2<=>C5H10-1+HO2 5.350E-01 3.710 9.322E+03
REV/ 2.021E+01 3.137 2.274E+04 /
C5H11-2+O2<=>C5H10-2+HO2 1.070E+00 3.710 9.322E+03
REV/ 1.406E+00 3.738 2.559E+04 /
C5H11-3+O2<=>C5H10-2+HO2 2.140E+00 3.710 9.322E+03
REV/ 1.355E+00 3.743 2.558E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTENES REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C5H10-1<=>C2H5+C3H5-A 9.864E+21 -2.086 7.506E+04
REV/ 4.000E+12 0.000 -5.960E+02 /
C5H10-2(+M)<=>CH3+C4H71-3(+M) 6.486E+19 -1.367 7.632E+04
!REV/ 8.000E+12 0.000 -5.960E+02 /
LOW / 1.5270+104 -2.4826E+01 9.4800E+04 /
TROE / 5.3010E-03 1.4370E+02 1.6770E+13 3.6710E+03 / !Troe Fall-off reaction
C5H10-1+H<=>C5H91-3+H2 3.376E+05 2.360 2.070E+02
REV/ 3.096E+05 2.530 2.032E+04 /
C5H10-1+H<=>C5H91-4+H2 1.300E+06 2.400 4.471E+03
REV/ 2.777E+02 3.170 1.124E+04 /
C5H10-1+H<=>C5H91-5+H2 6.650E+05 2.540 6.756E+03
REV/ 2.193E+03 2.960 1.102E+04 /
C5H10-1+O<=>C5H91-3+OH 6.600E+05 2.430 1.210E+03
REV/ 2.658E+05 2.600 1.923E+04 /
C5H10-1+O<=>C5H91-4+OH 5.510E+05 2.450 2.830E+03
REV/ 5.169E+01 3.220 7.505E+03 /
C5H10-1+O<=>C5H91-5+OH 9.800E+05 2.430 4.750E+03
REV/ 1.419E+03 2.850 6.915E+03 /
C5H10-1+OH<=>C5H91-3+H2O 2.764E+04 2.640 -1.919E+03
REV/ 1.097E+05 2.810 3.335E+04 /
C5H10-1+OH<=>C5H91-4+H2O 4.670E+07 1.610 -3.500E+01
REV/ 4.319E+04 2.380 2.189E+04 /
C5H10-1+OH<=>C5H91-5+H2O 5.270E+09 0.970 1.586E+03
REV/ 7.524E+07 1.390 2.100E+04 /
C5H10-1+CH3<=>C5H91-3+CH4 3.690E+00 3.310 4.002E+03
REV/ 8.840E+01 3.480 2.459E+04 /
C5H10-1+CH3<=>C5H91-4+CH4 1.510E+00 3.460 5.481E+03
REV/ 8.426E-03 4.230 1.273E+04 /
C5H10-1+CH3<=>C5H91-5+CH4 4.521E-01 3.650 7.154E+03
REV/ 3.895E-02 4.070 1.189E+04 /
C5H10-1+O2<=>C5H91-3+HO2 2.200E+12 0.000 3.722E+04
REV/ 3.665E+10 0.490 -1.520E+02 /
C5H10-1+O2<=>C5H91-4+HO2 2.000E+13 0.000 4.964E+04
REV/ 7.760E+07 1.090 -1.072E+03 /
C5H10-1+O2<=>C5H91-5+HO2 3.000E+13 0.000 5.229E+04
REV/ 1.797E+09 0.750 -9.320E+02 /
C5H10-1+HO2<=>C5H91-3+H2O2 4.820E+03 2.550 1.053E+04
REV/ 1.136E+05 2.390 1.433E+04 /
C5H10-1+HO2<=>C5H91-4+H2O2 9.640E+03 2.600 1.391E+04
REV/ 5.292E+01 3.040 4.372E+03 /
C5H10-1+HO2<=>C5H91-5+H2O2 2.380E+04 2.550 1.649E+04
REV/ 2.017E+03 2.640 4.446E+03 /
C5H10-1+CH3O2<=>C5H91-3+CH3O2H 4.820E+03 2.550 1.053E+04
REV/ 2.366E+05 2.210 1.131E+04 /
C5H10-1+CH3O2<=>C5H91-4+CH3O2H 9.640E+03 2.600 1.391E+04
REV/ 1.102E+02 2.860 1.352E+03 /
C5H10-1+CH3O2<=>C5H91-5+CH3O2H 2.380E+04 2.550 1.649E+04
REV/ 4.200E+03 2.470 1.426E+03 /
C5H10-1+CH3O<=>C5H91-3+CH3OH 4.000E+01 2.900 8.609E+03
REV/ 1.769E+01 3.090 2.699E+04 /
C5H10-1+CH3O<=>C5H91-4+CH3OH 1.450E+11 0.000 4.571E+03
REV/ 1.493E+07 0.790 9.611E+03 /
C5H10-1+CH3O<=>C5H91-5+CH3OH 2.170E+11 0.000 6.458E+03
REV/ 3.450E+08 0.450 8.988E+03 /
C5H10-2+H<=>C5H91-3+H2 1.730E+05 2.500 2.492E+03
REV/ 4.561E+06 2.060 1.975E+04 /
C5H10-2+H<=>C5H92-4+H2 3.376E+05 2.360 2.070E+02
REV/ 4.361E+06 2.100 2.033E+04 /
C5H10-2+H<=>C5H92-5+H2 6.651E+05 2.540 6.756E+03
REV/ 3.085E+04 2.540 1.103E+04 /
C5H10-2+O<=>C5H91-3+OH 4.410E+05 2.420 3.150E+03
REV/ 5.107E+06 1.980 1.831E+04 /
C5H10-2+O<=>C5H92-4+OH 9.900E+05 2.430 1.210E+03
REV/ 5.617E+06 2.170 1.924E+04 /
C5H10-2+O<=>C5H92-5+OH 9.800E+05 2.430 4.750E+03
REV/ 1.996E+04 2.420 6.931E+03 /
C5H10-2+OH<=>C5H91-3+H2O 3.120E+06 2.000 -2.980E+02
REV/ 3.562E+08 1.560 3.211E+04 /
C5H10-2+OH<=>C5H92-4+H2O 2.764E+04 2.640 -1.919E+03
REV/ 1.546E+06 2.380 3.336E+04 /
C5H10-2+OH<=>C5H92-5+H2O 5.270E+09 0.970 1.586E+03
REV/ 1.058E+09 0.960 2.102E+04 /
C5H10-2+CH3<=>C5H91-3+CH4 2.210E+00 3.500 5.675E+03
REV/ 1.522E+03 3.060 2.341E+04 /
C5H10-2+CH3<=>C5H92-4+CH4 3.690E+00 3.310 4.002E+03
REV/ 1.245E+03 3.050 2.461E+04 /
C5H10-2+CH3<=>C5H92-5+CH4 4.521E-01 3.650 7.154E+03
REV/ 5.478E-01 3.640 1.191E+04 /
C5H10-2+O2<=>C5H91-3+HO2 3.300E+12 0.000 3.990E+04
REV/ 1.581E+12 -0.110 -3.260E+02 /
C5H10-2+O2<=>C5H92-4+HO2 2.200E+12 0.000 3.722E+04
REV/ 5.163E+11 0.070 -1.360E+02 /
C5H10-2+O2<=>C5H92-5+HO2 3.000E+13 0.000 5.229E+04
REV/ 2.528E+10 0.320 -9.160E+02 /
C5H10-2+HO2<=>C5H91-3+H2O2 9.639E+03 2.600 1.391E+04
REV/ 6.532E+06 1.840 1.486E+04 /
C5H10-2+HO2<=>C5H92-4+H2O2 4.820E+03 2.550 1.053E+04
REV/ 1.600E+06 1.960 1.435E+04 /
C5H10-2+HO2<=>C5H92-5+H2O2 2.380E+04 2.550 1.649E+04
REV/ 2.837E+04 2.220 4.462E+03 /
C5H10-2+CH3O2<=>C5H91-3+CH3O2H 9.639E+03 2.600 1.391E+04
REV/ 1.360E+07 1.660 1.184E+04 /
C5H10-2+CH3O2<=>C5H92-4+CH3O2H 4.820E+03 2.550 1.053E+04
REV/ 3.332E+06 1.790 1.133E+04 /
C5H10-2+CH3O2<=>C5H92-5+CH3O2H 2.380E+04 2.550 1.649E+04
REV/ 5.908E+04 2.040 1.442E+03 /
C5H10-2+CH3O<=>C5H91-3+CH3OH 9.000E+01 2.950 1.199E+04
REV/ 1.144E+03 2.540 2.751E+04 /
C5H10-2+CH3O<=>C5H92-4+CH3OH 4.000E+01 2.900 8.609E+03
REV/ 2.491E+02 2.670 2.701E+04 /
C5H10-2+CH3O<=>C5H92-5+CH3OH 2.170E+11 0.000 6.458E+03
REV/ 4.853E+09 0.020 9.004E+03 /
C5H91-3+HO2<=>C5H9O1-3+OH 9.640E+12 0.000 0.000E+00
REV/ 6.088E+15 -1.070 1.572E+04 /
C5H91-3+CH3O2<=>C5H9O1-3+CH3O 9.640E+12 0.000 0.000E+00
REV/ 5.946E+17 -1.650 2.048E+04 /
C5H91-3+C2H5O2<=>C5H9O1-3+C2H5O 9.640E+12 0.000 0.000E+00
REV/ 3.893E+14 -0.720 1.833E+04 /
C5H91-3<=>C4H6+CH3 7.554E+14 -0.520 3.852E+04
REV/ 1.000E+11 0.000 7.800E+03 /
C5H91-3<=>C5H81-3+H 4.733E+11 0.636 4.264E+04
REV/ 2.500E+11 0.510 2.620E+03 /
C5H91-4<=>C3H6+C2H3 5.814E+11 0.170 3.585E+04
REV/ 1.000E+11 0.000 7.800E+03 /
C5H91-5<=>C2H4+C3H5-A 7.157E+16 -1.420 1.775E+04
REV/ 1.000E+11 0.000 7.800E+03 /
C5H92-4<=>C5H81-3+H 2.015E+15 -0.340 4.603E+04
REV/ 1.000E+13 0.000 1.200E+03 /
C5H92-4+HO2<=>C5H9O2-4+OH 9.640E+12 0.000 0.000E+00
REV/ 7.027E+15 -1.240 1.589E+04 /
C5H92-4+CH3O2<=>C5H9O2-4+CH3O 9.640E+12 0.000 0.000E+00
REV/ 6.863E+17 -1.820 2.065E+04 /
C5H92-4+C2H5O2<=>C5H9O2-4+C2H5O 9.640E+12 0.000 0.000E+00
REV/ 4.493E+14 -0.890 1.849E+04 /
C5H92-5<=>C2H4+C3H5-S 8.899E+16 -1.180 4.218E+04
REV/ 2.000E+11 0.000 7.800E+03 /
C5H9O1-3<=>C2H3CHO+C2H5 3.131E+19 -1.850 1.067E+04
REV/ 1.000E+11 0.000 9.600E+03 /
C5H9O1-3<=>C2H5CHO+C2H3 1.417E+18 -1.560 2.334E+04
REV/ 1.000E+11 0.000 9.600E+03 /
C5H10OH-1<=>C5H10-1+OH 1.500E+13 0.000 2.583E+04
REV/ 4.750E+12 0.000 -7.820E+02 /
C5H10OH-2<=>C5H10-2+OH 1.500E+13 0.000 2.583E+04
REV/ 4.750E+12 0.000 -7.820E+02 /
O2C5H10OH-1<=>C5H10OH-1+O2 1.058E+21 -1.840 3.775E+04
REV/ 2.000E+12 0.000 0.000E+00 /
O2C5H10OH-1<=>NC3H7CHO+CH2O+OH 2.500E+10 0.000 1.886E+04
REV/ 0.000E+00 0.000 0.000E+00 /
O2C5H10OH-2<=>C5H10OH-2+O2 3.385E+21 -2.010 3.787E+04
REV/ 2.000E+12 0.000 0.000E+00 /
O2C5H10OH-2<=>C2H5CHO+CH3CHO+OH 2.500E+10 0.000 1.886E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTA-1,3-DIENE REACTIONS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C5H81-3+OH<=>CH2O+C4H71-3 1.000E+12 0.000 0.000E+00
REV/ 1.000E+11 0.000 1.500E+04 /
C5H81-3+OH<=>C2H3CHO+C2H5 1.000E+12 0.000 0.000E+00
REV/ 1.000E+11 0.000 1.500E+04 /
C5H81-3+OH<=>CH3CHO+C3H5-S 1.000E+12 0.000 0.000E+00
REV/ 1.000E+11 0.000 1.500E+04 /
C5H9O2-4<=>SC3H5CHO+CH3 5.983E+15 -1.130 9.941E+03
REV/ 1.000E+11 0.000 9.600E+03 /
C5H9O2-4<=>CH3CHO+C3H5-S 1.073E+22 -2.660 2.965E+04
REV/ 1.000E+11 0.000 9.600E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTA-1,4-DIENE REACTIONS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
O2+C5H81-4=>HO2+C3H5-A+C2H2 5.111E+06 2.000 40722.49
H+C5H81-4=>H2+C3H5-A+C2H2 6.435E+06 2.000 3950.57
OH+C5H81-4=>H2O+C3H5-A+C2H2 1.198E+06 2.000 -2259.83
O+C5H81-4=>OH+C3H5-A+C2H2 4.060E+06 2.000 2579.54
HO2+C5H81-4=>H2O2+C3H5-A+C2H2 1.616E+05 2.000 11887.73
HCO+C5H81-4=>CH2O+C3H5-A+C2H2 3.789E+05 2.000 12360.44
CH3+C5H81-4=>CH4+C3H5-A+C2H2 1.171E+05 2.000 4871.29
C2H5+C5H81-4=>C2H6+C3H5-A+C2H2 6.895E+04 2.000 7658.07
CH3O+C5H81-4=>CH3OH+C3H5-A+C2H2 1.284E+05 2.000 1583.56
CH3O2+C5H81-4=>CH3O2H+C3H5-A+C2H2 2.283E+05 2.000 12360.44
C2H3+C5H81-4=>C2H4+C3H5-A+C2H2 2.035E+05 2.000 4871.29
! PENTOXY RADICALS REACTIONS
C5H11O-1<=>CH2O+PC4H9 5.661E+20 -2.247 2.496E+04
REV/ 6.250E+10 0.000 1.190E+04 /
C5H11O-2<=>CH3CHO+NC3H7 1.689E+22 -2.601 1.955E+04
REV/ 7.500E+10 0.000 1.190E+04 /
C5H11O-3<=>C2H5+C2H5CHO 1.239E+18 -1.199 1.859E+04
REV/ 8.500E+10 0.000 1.190E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LOW-TEMPERATURE C5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
C5H11O2-1<=>C5H11-1+O2 2.338E+20 -1.620 3.583E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C5H11O2-2<=>C5H11-2+O2 7.087E+22 -2.287 3.815E+04
REV/ 7.540E+12 0.000 0.000E+00 /
C5H11O2-3<=>C5H11-3+O2 3.415E+22 -2.282 3.815E+04
REV/ 7.540E+12 0.000 0.000E+00 /
! HYDROPEROXIDES PENTANE FORMATION
C5H11O2-1+NC5H12<=>C5H11O2H-1+C5H11-1 1.210E+13 0.000 2.043E+04
REV/ 1.440E+10 0.000 1.500E+04 /
C5H11O2-2+NC5H12<=>C5H11O2H-2+C5H11-1 1.210E+13 0.000 2.043E+04
REV/ 1.440E+10 0.000 1.500E+04 /
C5H11O2-3+NC5H12<=>C5H11O2H-3+C5H11-1 1.210E+13 0.000 2.043E+04
REV/ 1.440E+10 0.000 1.500E+04 /
C5H11O2-1+NC5H12<=>C5H11O2H-1+C5H11-2 8.064E+12 0.000 1.770E+04
REV/ 1.440E+10 0.000 1.500E+04 /
C5H11O2-2+NC5H12<=>C5H11O2H-2+C5H11-2 8.064E+12 0.000 1.770E+04
REV/ 1.440E+10 0.000 1.500E+04 /
C5H11O2-3+NC5H12<=>C5H11O2H-3+C5H11-2 8.064E+12 0.000 1.770E+04
REV/ 1.440E+10 0.000 1.500E+04 /
C5H11O2-1+NC5H12<=>C5H11O2H-1+C5H11-3 4.032E+12 0.000 1.770E+04
REV/ 1.440E+10 0.000 1.500E+04 /
C5H11O2-2+NC5H12<=>C5H11O2H-2+C5H11-3 4.032E+12 0.000 1.770E+04
REV/ 1.440E+10 0.000 1.500E+04 /
C5H11O2-3+NC5H12<=>C5H11O2H-3+C5H11-3 4.032E+12 0.000 1.770E+04
REV/ 1.440E+10 0.000 1.500E+04 /
C5H11-1+C5H11O2-1<=>C5H11O-1+C5H11O-1 9.000E+12 0.000 -1.000E+03
REV/ 5.940E+13 -0.130 2.991E+04 /
C5H11-1+C5H11O2-2<=>C5H11O-1+C5H11O-2 9.000E+12 0.000 -1.000E+03
REV/ 5.285E+13 -0.116 2.960E+04 /
C5H11-1+C5H11O2-3<=>C5H11O-1+C5H11O-3 9.000E+12 0.000 -1.000E+03
REV/ 1.053E+14 -0.116 2.960E+04 /
C5H11-2+C5H11O2-1<=>C5H11O-2+C5H11O-1 9.000E+12 0.000 -1.000E+03
REV/ 9.604E+15 -0.783 3.192E+04 /
C5H11-2+C5H11O2-2<=>C5H11O-2+C5H11O-2 9.000E+12 0.000 -1.000E+03
REV/ 8.544E+15 -0.769 3.162E+04 /
C5H11-2+C5H11O2-3<=>C5H11O-2+C5H11O-3 9.000E+12 0.000 -1.000E+03
REV/ 1.703E+16 -0.769 3.162E+04 /
C5H11-3+C5H11O2-1<=>C5H11O-3+C5H11O-1 9.000E+12 0.000 -1.000E+03
REV/ 9.225E+15 -0.778 3.192E+04 /
C5H11-3+C5H11O2-2<=>C5H11O-3+C5H11O-2 9.000E+12 0.000 -1.000E+03
REV/ 8.206E+15 -0.764 3.161E+04 /
C5H11-3+C5H11O2-3<=>C5H11O-3+C5H11O-3 9.000E+12 0.000 -1.000E+03
REV/ 1.636E+16 -0.764 3.161E+04 /
C5H11O2-1+C5H11O2-2<=>O2+C5H11O-1+C5H11O-2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C5H11O2-1+C5H11O2-3<=>O2+C5H11O-1+C5H11O-3 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C5H11O2-1+CH3O2<=>O2+C5H11O-1+CH3O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C5H11O2-1+C5H11O2-1<=>O2+C5H11O-1+C5H11O-1 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
H2O2+C5H11O2-1<=>HO2+C5H11O2H-1 2.400E+12 0.000 1.000E+04
REV/ 2.400E+12 0.000 1.000E+04 /
C5H11O2-1+HO2<=>C5H11O2H-1+O2 1.750E+10 0.000 -3.275E+03
REV/ 3.746E+13 -0.791 3.362E+04 /
C5H11O2-2+CH3O2<=>O2+C5H11O-2+CH3O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C5H11O2-2+C5H11O2-3<=>C5H11O-2+C5H11O-3+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C5H11O2-2+C5H11O2-2<=>O2+C5H11O-2+C5H11O-2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
H2O2+C5H11O2-2<=>HO2+C5H11O2H-2 2.400E+12 0.000 1.000E+04
REV/ 2.400E+12 0.000 1.000E+04 /
C5H11O2-2+HO2<=>C5H11O2H-2+O2 1.750E+10 0.000 -3.275E+03
REV/ 4.380E+13 -0.812 3.364E+04 /
C5H11O2-3+CH3O2<=>O2+C5H11O-3+CH3O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C5H11O2-3+C5H11O2-3<=>O2+C5H11O-3+C5H11O-3 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
H2O2+C5H11O2-3<=>HO2+C5H11O2H-3 2.400E+12 0.000 1.000E+04
REV/ 2.400E+12 0.000 1.000E+04 /
C5H11O2-3+HO2<=>C5H11O2H-3+O2 1.750E+10 0.000 -3.275E+03
REV/ 4.380E+13 -0.812 3.364E+04 /
C5H11O2H-1<=>C5H11O-1+OH 1.000E+16 0.000 3.900E+04
REV/ 1.951E+07 1.932 -6.522E+03 /
C5H11O2H-2<=>C5H11O-2+OH 1.000E+16 0.000 3.900E+04
REV/ 1.485E+07 1.968 -6.852E+03 /
C5H11O2H-3<=>C5H11O-3+OH 1.000E+16 0.000 3.900E+04
REV/ 2.960E+07 1.968 -6.852E+03 /
C5H11-1+HO2<=>C5H11O-1+OH 9.000E+12 0.000 -1.000E+03
REV/ 1.944E+15 -0.479 2.621E+04 /
C5H11-2+HO2<=>C5H11O-2+OH 9.000E+12 0.000 -1.000E+03
REV/ 3.143E+17 -1.132 2.822E+04 /
C5H11-3+HO2<=>C5H11O-3+OH 9.000E+12 0.000 -1.000E+03
REV/ 3.019E+17 -1.127 2.821E+04 /
C5H11-1+CH3O2<=>C5H11O-1+CH3O 9.000E+12 0.000 -1.000E+03
REV/ 1.216E+14 -0.180 3.045E+04 /
C5H11-2+CH3O2<=>C5H11O-2+CH3O 9.000E+12 0.000 -1.000E+03
REV/ 1.966E+16 -0.833 3.246E+04 /
C5H11-3+CH3O2<=>C5H11O-3+CH3O 9.000E+12 0.000 -1.000E+03
REV/ 1.889E+16 -0.828 3.245E+04 /
! RO2 = QOOH ISOMERIZATION
C5H11O2-1<=>C5H10OOH1-2 2.000E+11 0.000 2.645E+04
REV/ 2.083E+10 -0.106 1.345E+04 /
C5H11O2-1<=>C5H10OOH1-3 2.500E+10 0.000 2.045E+04
REV/ 2.604E+09 -0.106 7.450E+03 /
C5H11O2-1<=>C5H10OOH1-4 3.125E+09 0.000 1.865E+04
REV/ 3.255E+08 -0.106 5.650E+03 /
C5H11O2-1<=>C5H10OOH1-5 5.860E+08 0.000 2.515E+04
REV/ 1.379E+09 -0.503 9.693E+03 /
C5H11O2-2<=>C5H10OOH2-1 3.000E+11 0.000 2.900E+04
REV/ 7.790E+11 -0.517 1.356E+04 /
C5H11O2-2<=>C5H10OOH2-3 2.000E+11 0.000 2.645E+04
REV/ 2.698E+10 -0.140 1.350E+04 /
C5H11O2-2<=>C5H10OOH2-4 2.500E+10 0.000 2.045E+04
REV/ 3.372E+09 -0.140 7.500E+03 /
C5H11O2-2<=>C5H10OOH2-5 4.688E+09 0.000 2.195E+04
REV/ 1.217E+10 -0.517 6.510E+03 /
C5H11O2-3<=>C5H10OOH3-1 7.500E+10 0.000 2.400E+04
REV/ 1.948E+11 -0.517 8.560E+03 /
C5H11O2-3<=>C5H10OOH3-2 4.000E+11 0.000 2.645E+04
REV/ 5.396E+10 -0.140 1.350E+04 /
! RO2 = ALKENE + HO2 REACTIONS
C5H11O2-1<=>C5H10-1+HO2 5.044E+38 -8.110 4.049E+04
REV/ 1.523E+31 -6.660 2.051E+04 /
C5H11O2-2<=>C5H10-1+HO2 5.075E+42 -9.410 4.149E+04
REV/ 2.039E+34 -7.696 1.675E+04 /
C5H11O2-2<=>C5H10-2+HO2 5.044E+38 -8.110 4.049E+04
REV/ 7.050E+28 -5.795 1.860E+04 /
C5H11O2-3<=>C5H10-2+HO2 1.009E+39 -8.110 4.049E+04
REV/ 1.410E+29 -5.795 1.860E+04 /
! QOOH = CYCLIC ETHER + OH REACTIONS
C5H10OOH1-2<=>C5H10O1-2+OH 6.000E+11 0.000 2.200E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH1-3<=>C5H10O1-3+OH 7.500E+10 0.000 1.525E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH1-4<=>C5H10O1-4+OH 9.375E+09 0.000 6.000E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH1-5<=>C5H10O1-5+OH 1.172E+09 0.000 1.800E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH2-1<=>C5H10O1-2+OH 6.000E+11 0.000 2.200E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH2-3<=>C5H10O2-3+OH 6.000E+11 0.000 2.200E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH2-4<=>C5H10O2-4+OH 7.500E+10 0.000 1.525E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH2-5<=>C5H10O1-4+OH 9.375E+09 0.000 6.000E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH3-2<=>C5H10O2-3+OH 6.000E+11 0.000 2.200E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH3-1<=>C5H10O1-3+OH 7.500E+10 0.000 1.525E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! QOOH = ALKENE + HO2 REACTIONS
C5H10OOH1-2<=>C5H10-1+HO2 3.449E+17 -1.556 1.798E+04
REV/ 1.000E+11 0.000 1.100E+04 /
C5H10OOH2-1<=>C5H10-1+HO2 6.462E+19 -2.231 2.105E+04
REV/ 1.000E+11 0.000 1.175E+04 /
C5H10OOH2-3<=>C5H10-2+HO2 9.651E+19 -2.455 2.068E+04
REV/ 1.000E+11 0.000 1.175E+04 /
C5H10OOH3-2<=>C5H10-2+HO2 9.651E+19 -2.455 2.068E+04
REV/ 1.000E+11 0.000 1.175E+04 /
! QOOH = ALKENE + CARBONYL + OH REACTIONS
C5H10OOH1-3<=>OH+CH2O+C4H8-1 8.283E+13 -0.170 3.009E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH2-4<=>OH+CH3CHO+C3H6 8.312E+17 -1.400 2.717E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10OOH3-1<=>OH+C2H5CHO+C2H4 3.096E+18 -1.730 2.682E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! QOOH + O2 ADDITION
C5H10OOH1-2O2<=>C5H10OOH1-2+O2 8.039E+22 -2.295 3.797E+04
REV/ 7.540E+12 0.000 0.000E+00 /
C5H10OOH1-3O2<=>C5H10OOH1-3+O2 8.039E+22 -2.295 3.797E+04
REV/ 7.540E+12 0.000 0.000E+00 /
C5H10OOH1-4O2<=>C5H10OOH1-4+O2 8.039E+22 -2.295 3.797E+04
REV/ 7.540E+12 0.000 0.000E+00 /
C5H10OOH1-5O2<=>C5H10OOH1-5+O2 2.777E+20 -1.623 3.569E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C5H10OOH2-1O2<=>C5H10OOH2-1+O2 2.572E+20 -1.620 3.565E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C5H10OOH2-3O2<=>C5H10OOH2-3+O2 7.251E+22 -2.290 3.791E+04
REV/ 7.540E+12 0.000 0.000E+00 /
C5H10OOH2-4O2<=>C5H10OOH2-4+O2 7.251E+22 -2.290 3.791E+04
REV/ 7.540E+12 0.000 0.000E+00 /
C5H10OOH2-5O2<=>C5H10OOH2-5+O2 2.572E+20 -1.620 3.565E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C5H10OOH3-1O2<=>C5H10OOH3-1+O2 2.572E+20 -1.620 3.565E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C5H10OOH3-2O2<=>C5H10OOH3-2+O2 7.251E+22 -2.290 3.791E+04
REV/ 7.540E+12 0.000 0.000E+00 /
! KETOHYDROPEROXIDES FORMATION
C5H10OOH1-2O2<=>NC5KET12+OH 2.000E+11 0.000 2.600E+04
REV/ 2.780E+04 1.354 4.855E+04 /
C5H10OOH1-3O2<=>NC5KET13+OH 2.500E+10 0.000 2.100E+04
REV/ 1.109E+03 1.533 4.434E+04 /
C5H10OOH1-4O2<=>NC5KET14+OH 3.125E+09 0.000 1.895E+04
REV/ 1.386E+02 1.533 4.229E+04 /
C5H10OOH1-5O2<=>NC5KET15+OH 3.907E+08 0.000 2.215E+04
REV/ 2.011E+01 1.504 4.548E+04 /
C5H10OOH2-1O2<=>NC5KET21+OH 1.000E+11 0.000 2.345E+04
REV/ 2.785E+02 1.883 4.965E+04 /
C5H10OOH2-3O2<=>NC5KET23+OH 1.000E+11 0.000 2.345E+04
REV/ 1.346E+03 1.773 4.872E+04 /
C5H10OOH2-4O2<=>NC5KET24+OH 1.250E+10 0.000 1.745E+04
REV/ 5.624E+01 1.946 4.351E+04 /
C5H10OOH2-5O2<=>NC5KET25+OH 1.563E+09 0.000 1.565E+04
REV/ 9.716E+00 1.893 4.172E+04 /
C5H10OOH3-1O2<=>NC5KET31+OH 1.250E+10 0.000 1.745E+04
REV/ 6.548E+01 1.882 4.382E+04 /
C5H10OOH3-2O2<=>NC5KET32+OH 1.000E+11 0.000 2.345E+04
REV/ 9.884E+02 1.781 4.899E+04 /
! KETOHYDROPEROXIDES DECOMPOSITION
NC5KET12<=>NC3H7CHO+HCO+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC5KET13<=>C2H5CHO+CH2CHO+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC5KET14<=>CH3CHO+CH2CH2CHO+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC5KET15<=>CH2O+C3H6CHO-1+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC5KET21<=>CH2O+NC3H7CO+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC5KET23<=>C2H5CHO+CH3CO+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC5KET24<=>CH3CHO+CH3COCH2+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC5KET25<=>CH2O+CH2CH2COCH3+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC5KET31<=>CH2O+C2H5COCH2+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
NC5KET32<=>CH3CHO+C2H5CO+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! CYCLIC ETHERS REACTIONS
C5H10O1-2+OH<=>CH2CO+NC3H7+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-3+OH<=>C2H4+C2H5CO+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-4+OH<=>CH3COCH2+C2H4+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-5+OH<=>CH2CH2CHO+C2H4+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O2-3+OH<=>CH3CHCO+C2H5+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O2-4+OH<=>CH3CO+C3H6+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-2+OH<=>C2H3CHO+C2H5+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-3+OH<=>HCO+C4H8-1+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-4+OH<=>CH2CHO+C3H6+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-5+OH<=>CH2O+C4H71-3+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O2-3+OH<=>C2H3COCH3+CH3+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O2-4+OH<=>CH3CHO+C3H5-S+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-2+HO2<=>CH2CO+NC3H7+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-3+HO2<=>C2H4+C2H5CO+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-4+HO2<=>CH3COCH2+C2H4+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-5+HO2<=>CH2CH2CHO+C2H4+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O2-3+HO2<=>CH3CHCO+C2H5+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O2-4+HO2<=>CH3CO+C3H6+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-2+HO2<=>C2H3CHO+C2H5+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-3+HO2<=>HCO+C4H8-1+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-4+HO2<=>CH2CHO+C3H6+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-5+HO2<=>CH2O+C4H71-3+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O2-3+HO2<=>C2H3COCH3+CH3+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O2-4+HO2<=>CH3CHO+C3H5-S+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! PENTANAL NC4H9CHO REACTIONS
NC4H9CHO+O2<=>NC4H9CO+HO2 2.000E+13 0.50 4.220E+04
REV/ 1.000E+07 0.00 4.000E+04 /
NC4H9CHO+OH<=>NC4H9CO+H2O 2.690E+10 0.76 -3.400E+02
REV/ 2.143E+10 0.73 3.124E+04 /
NC4H9CHO+H<=>NC4H9CO+H2 4.000E+13 0.00 4.200E+03
REV/ 1.800E+13 0.00 2.400E+04 /
NC4H9CHO+O<=>NC4H9CO+OH 5.000E+12 0.00 1.790E+03
REV/ 1.000E+12 0.00 1.900E+04 /
NC4H9CHO+HO2<=>NC4H9CO+H2O2 2.800E+12 0.00 1.360E+04
REV/ 1.000E+12 0.00 1.000E+04 /
NC4H9CHO+CH3<=>NC4H9CO+CH4 1.700E+12 0.00 8.440E+03
REV/ 1.500E+13 0.00 2.800E+04 /
NC4H9CHO+CH3O<=>NC4H9CO+CH3OH 1.150E+11 0.00 1.280E+03
REV/ 3.000E+11 0.00 1.800E+04 /
NC4H9CHO+CH3O2<=>NC4H9CO+CH3O2H 1.000E+12 0.00 9.500E+03
REV/ 2.500E+10 0.00 1.000E+04 /
NC4H9CHO+OH<=>C4H8CHO-1+H2O 5.270E+09 0.97 1.586E+03
REV/ 1.233E+09 0.95 2.104E+04 /
NC4H9CHO+OH<=>C4H8CHO-2+H2O 4.670E+07 1.61 -3.500E+01
REV/ 6.837E+05 1.93 2.192E+04 /
NC4H9CHO+OH<=>C4H8CHO-3+H2O 4.670E+07 1.61 -3.500E+01
REV/ 6.837E+05 1.93 2.192E+04 /
NC4H9CHO+OH<=>C4H8CHO-4+H2O 4.670E+07 1.61 -3.500E+01
REV/ 1.202E+09 1.34 2.887E+04 /
NC4H9CO<=>PC4H9+CO 1.000E+11 0.00 9.600E+03
REV/ 1.000E+11 0.00 0.000E+00 /
C4H8CHO-1<=>C2H4+CH2CH2CHO 5.984E+18 -1.60 3.043E+04
REV/ 2.500E+11 0.00 7.800E+03 /
C4H8CHO-2<=>C3H6+CH2CHO 2.984E+14 -0.76 2.332E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C4H8CHO-3<=>C4H8-1+HCO 4.797E+14 -0.72 2.435E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C4H8CHO-3<=>AC3H5CHO+CH3 3.643E+13 -0.36 3.033E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C4H8CHO-4<=>C2H3CHO+C2H5 1.863E+18 -1.30 3.083E+04
REV/ 1.000E+11 0.00 7.800E+03 /
! 2-PENTANONE NC3H7COCH3 REACTIONS
NC3H7COCH3+OH<=>C3H6COCH3-1+H2O 2.065E+07 1.73 7.530E+02
REV/ 3.604E+06 1.75 2.017E+04 /
NC3H7COCH3+OH<=>C3H6COCH3-2+H2O 3.615E+07 1.64 -2.470E+02
REV/ 3.668E+05 2.01 2.166E+04 /
NC3H7COCH3+OH<=>C3H6COCH3-3+H2O 8.450E+11 0.00 -2.280E+02
REV/ 2.368E+13 -0.28 2.870E+04 /
NC3H7COCH3+OH<=>NC3H7COCH2+H2O 5.100E+11 0.00 1.192E+03
REV/ 9.286E+13 -0.74 2.773E+04 /
NC3H7COCH3+HO2<=>C3H6COCH3-1+H2O2 2.380E+04 2.55 1.649E+04
REV/ 2.465E+04 2.24 4.442E+03 /
NC3H7COCH3+HO2<=>C3H6COCH3-2+H2O2 5.600E+12 0.00 1.770E+04
REV/ 3.373E+11 0.05 8.142E+03 /
NC3H7COCH3+HO2<=>C3H6COCH3-3+H2O2 2.000E+11 0.00 8.698E+03
REV/ 3.327E+13 -0.60 6.160E+03 /
NC3H7COCH3+HO2<=>NC3H7COCH2+H2O2 2.380E+04 2.55 1.469E+04
REV/ 2.572E+07 1.48 9.762E+03 /
NC3H7COCH3+CH3O2<=>C3H6COCH3-1+CH3O2H 3.010E+12 0.00 1.938E+04
REV/ 1.281E+13 -0.49 6.607E+03 /
NC3H7COCH3+CH3O2<=>C3H6COCH3-2+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 4.926E+11 -0.13 6.774E+03 /
NC3H7COCH3+CH3O2<=>C3H6COCH3-3+CH3O2H 2.000E+12 0.00 1.525E+04
REV/ 1.367E+15 -0.78 1.199E+04 /
NC3H7COCH3+CH3O2<=>NC3H7COCH2+CH3O2H 3.010E+12 0.00 1.758E+04
REV/ 1.337E+16 -1.25 1.193E+04 /
C3H6COCH3-1<=>C2H4+CH3COCH2 2.904E+16 -1.21 2.700E+04
REV/ 1.000E+11 0.00 8.600E+03 /
C3H6COCH3-2<=>C3H6+CH3CO 2.719E+16 -1.05 2.559E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C3H6COCH3-3<=>C2H3COCH3+CH3 9.615E+15 -0.75 3.239E+04
REV/ 1.000E+11 0.00 7.800E+03 /
NC3H7COCH2<=>NC3H7+CH2CO 1.226E+18 -1.40 4.345E+04
REV/ 1.000E+11 0.00 1.160E+04 /
! 3-PENTANONE C2H5COC2H5 REACTIONS
C2H5COC2H5+OH<=>C2H5COC2H4P+H2O 1.054E+10 0.97 1.586E+03
REV/ 1.194E+09 0.95 2.103E+04 /
C2H5COC2H5+OH<=>C2H5COC2H4S+H2O 1.690E+12 0.00 -2.280E+02
REV/ 3.296E+13 -0.32 2.874E+04 /
C2H5COC2H5+HO2<=>C2H5COC2H4P+H2O2 4.760E+04 2.55 1.649E+04
REV/ 3.201E+04 2.20 4.472E+03 /
C2H5COC2H5+HO2<=>C2H5COC2H4S+H2O2 4.000E+11 0.00 8.698E+03
REV/ 4.631E+13 -0.65 6.200E+03 /
C2H5COC2H5+O2<=>C2H5COC2H4P+HO2 4.100E+13 0.00 5.131E+04
REV/ 1.949E+10 0.31 -1.882E+03 /
C2H5COC2H5+O2<=>C2H5COC2H4S+HO2 3.100E+13 0.00 4.197E+04
REV/ 2.537E+12 0.00 -1.702E+03 /
C2H5COC2H5+H<=>C2H5COC2H4P+H2 1.832E+07 2.00 7.700E+03
REV/ 4.794E+05 1.98 1.199E+04 /
C2H5COC2H5+H<=>C2H5COC2H4S+H2 8.960E+06 2.00 3.200E+03
REV/ 4.036E+07 1.68 1.701E+04 /
C2H5COC2H5+C2H3<=>C2H5COC2H4P+C2H4 1.000E+12 0.00 1.040E+04
REV/ 3.850E+08 0.81 1.404E+04 /
C2H5COC2H5+C2H3<=>C2H5COC2H4S+C2H4 6.000E+11 0.00 5.600E+03
REV/ 3.976E+10 0.50 1.876E+04 /
C2H5COC2H5+C2H5<=>C2H5COC2H4P+C2H6 1.000E+11 0.00 1.340E+04
REV/ 1.070E+13 -0.58 1.400E+04 /
C2H5COC2H5+C2H5<=>C2H5COC2H4S+C2H6 6.000E+10 0.00 8.600E+03
REV/ 1.105E+15 -0.89 1.872E+04 /
C2H5COC2H5+CH3O<=>C2H5COC2H4P+CH3OH 4.340E+11 0.00 6.460E+03
REV/ 5.475E+09 0.00 9.020E+03 /
C2H5COC2H5+CH3O<=>C2H5COC2H4S+CH3OH 2.900E+11 0.00 2.771E+03
REV/ 6.298E+11 -0.30 1.485E+04 /
C2H5COC2H5+CH3O2<=>C2H5COC2H4P+CH3O2H 6.020E+12 0.00 1.938E+04
REV/ 1.664E+13 -0.52 6.642E+03 /
C2H5COC2H5+CH3O2<=>C2H5COC2H4S+CH3O2H 4.000E+12 0.00 1.525E+04
REV/ 1.903E+15 -0.83 1.203E+04 /
C2H5COC2H4P<=>C2H5CO+C2H4 1.769E+17 -1.46 2.954E+04
REV/ 8.000E+10 0.00 1.130E+04 /
C2H5COC2H4S<=>C2H5COC2H3+H 8.704E+16 -0.82 4.213E+04
REV/ 1.300E+13 0.00 1.560E+03 /
! ETHYLVINYL KETONE C2H5COC2H3 REACTIONS
C2H5COC2H3+OH<=>C2H5COCH2+CH2O 1.000E+10 0.00 0.000E+00
REV/ 1.673E+11 -0.39 1.822E+04 /
C2H5COC2H3+OH<=>PC2H4COC2H3+H2O 7.550E+09 0.97 1.586E+03
REV/ 1.285E+08 2.53 2.021E+04 /
C2H5COC2H3+OH<=>SC2H4COC2H3+H2O 8.450E+11 0.00 -2.280E+02
REV/ 1.350E+13 -0.20 2.860E+04 /
C2H5COC2H3+HO2<=>C2H5CO+CH2CHO+OH 6.030E+09 0.00 7.949E+03
REV/ 1.000E+00 0.00 0.000E+00 /
C2H5COC2H3+HO2<=>PC2H4COC2H3+H2O2 2.380E+04 2.55 1.649E+04
REV/ 2.405E+03 3.78 3.652E+03 /
C2H5COC2H3+HO2<=>SC2H4COC2H3+H2O2 2.000E+11 0.00 8.698E+03
REV/ 1.896E+13 -0.53 6.065E+03 /
C2H5COC2H3+CH3O2<=>C2H5CO+CH2CHO+CH3O 3.970E+11 0.00 1.705E+04
REV/ 1.000E+00 0.00 0.000E+00 /
C2H5COC2H3+CH3O2<=>PC2H4COC2H3+CH3O2H 3.010E+12 0.00 1.938E+04
REV/ 1.250E+12 1.06 5.822E+03 /
C2H5COC2H3+CH3O2<=>SC2H4COC2H3+CH3O2H 2.000E+12 0.00 1.525E+04
REV/ 7.793E+14 -0.71 1.190E+04 /
PC2H4COC2H3<=>C2H3CO+C2H4 5.263E+14 0.38 2.146E+04
REV/ 8.000E+10 0.00 1.130E+04 /
SC2H4COC2H3<=>CH3CHCO+C2H3 1.637E+16 -0.74 5.459E+04
REV/ 8.000E+10 0.00 1.260E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! N-HEXANE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! INITIATION REACTIONS
NC6H14<=>C5H11-1+CH3 1.608E+22 -1.61 8.935E+04
REV/ 4.000E+12 0.00 -5.960E+02 /
NC6H14<=>NC3H7+NC3H7 2.169E+24 -2.19 8.784E+04
REV/ 4.000E+12 0.00 -5.960E+02 /
NC6H14<=>PC4H9+C2H5 1.617E+24 -2.21 8.858E+04
REV/ 4.000E+12 0.00 -5.960E+02 /
NC6H14<=>C6H13-1+H 1.356E+17 -0.36 1.012E+05
REV/ 3.610E+13 0.00 0.000E+00 /
NC6H14<=>C6H13-2+H 2.088E+18 -0.70 9.871E+04
REV/ 3.610E+13 0.00 0.000E+00 /
NC6H14<=>C6H13-3+H 2.088E+18 -0.70 9.871E+04
REV/ 3.610E+13 0.00 0.000E+00 /
NC6H14+O2<=>C6H13-1+HO2 4.200E+13 0.00 5.280E+04
REV/ 2.342E+10 0.29 4.510E+02 /
NC6H14+O2<=>C6H13-2+HO2 2.800E+13 0.00 5.016E+04
REV/ 1.014E+09 0.63 3.130E+02 /
NC6H14+O2<=>C6H13-3+HO2 2.800E+13 0.00 5.016E+04
REV/ 1.014E+09 0.63 3.130E+02 /
! H-ABSTRACTION REACTION
NC6H14+H<=>C6H13-1+H2 1.880E+05 2.75 6.280E+03
REV/ 1.998E+01 3.38 8.615E+03 /
NC6H14+H<=>C6H13-2+H2 2.600E+06 2.40 4.471E+03
REV/ 1.795E+01 3.38 9.318E+03 /
NC6H14+H<=>C6H13-3+H2 2.600E+06 2.40 4.471E+03
REV/ 1.795E+01 3.38 9.318E+03 /
NC6H14+O<=>C6H13-1+OH 2.092E+06 2.42 4.766E+03
REV/ 1.167E+02 3.04 5.689E+03 /
NC6H14+O<=>C6H13-2+OH 1.189E+06 2.44 2.846E+03
REV/ 4.308E+00 3.40 6.281E+03 /
NC6H14+O<=>C6H13-3+OH 1.189E+06 2.44 2.846E+03
REV/ 4.308E+00 3.40 6.281E+03 /
NC6H14+OH<=>C6H13-1+H2O 2.570E+07 1.80 9.540E+02
REV/ 2.906E+04 2.33 1.818E+04 /
NC6H14+OH<=>C6H13-2+H2O 4.900E+06 2.00 -5.960E+02
REV/ 3.599E+02 2.87 1.914E+04 /
NC6H14+OH<=>C6H13-3+H2O 4.900E+06 2.00 -5.960E+02
REV/ 3.599E+02 2.87 1.914E+04 /
NC6H14+CH3<=>C6H13-1+CH4 9.040E-01 3.65 7.154E+03
REV/ 8.770E-02 3.84 1.103E+04 /
NC6H14+CH3<=>C6H13-3+CH4 1.680E+05 2.13 7.574E+03
REV/ 1.058E+03 2.67 1.396E+04 /
NC6H14+CH3<=>C6H13-2+CH4 1.680E+05 2.13 7.574E+03
REV/ 1.058E+03 2.67 1.396E+04 /
NC6H14+HO2<=>C6H13-1+H2O2 8.100E+04 2.50 1.669E+04
REV/ 4.983E+03 2.44 3.025E+03 /
NC6H14+HO2<=>C6H13-2+H2O2 1.176E+05 2.50 1.486E+04
REV/ 4.699E+02 2.78 3.709E+03 /
NC6H14+HO2<=>C6H13-3+H2O2 1.176E+05 2.50 1.486E+04
REV/ 4.699E+02 2.78 3.709E+03 /
NC6H14+CH3O<=>C6H13-1+CH3OH 3.160E+11 0.00 7.000E+03
REV/ 1.200E+10 0.00 9.200E+03 /
NC6H14+CH3O<=>C6H13-2+CH3OH 2.190E+11 0.00 5.000E+03
REV/ 8.910E+09 0.00 7.200E+03 /
NC6H14+CH3O<=>C6H13-3+CH3OH 2.190E+11 0.00 5.000E+03
REV/ 8.910E+09 0.00 7.200E+03 /
NC6H14+C2H5<=>C6H13-1+C2H6 1.000E+11 0.00 1.340E+04
REV/ 3.240E+11 0.00 1.230E+04 /
NC6H14+C2H5<=>C6H13-2+C2H6 1.000E+11 0.00 1.040E+04
REV/ 1.000E+11 0.00 1.290E+04 /
NC6H14+C2H5<=>C6H13-3+C2H6 1.000E+11 0.00 1.040E+04
REV/ 1.000E+11 0.00 1.290E+04 /
NC6H14+C2H3<=>C6H13-1+C2H4 1.000E+12 0.00 1.800E+04
REV/ 2.570E+12 0.00 2.540E+04 /
NC6H14+C2H3<=>C6H13-2+C2H4 8.000E+11 0.00 1.680E+04
REV/ 2.000E+12 0.00 2.420E+04 /
NC6H14+C2H3<=>C6H13-3+C2H4 8.000E+11 0.00 1.680E+04
REV/ 2.000E+12 0.00 2.420E+04 /
NC6H14+CH3O2<=>C6H13-1+CH3O2H 8.100E+04 2.50 1.669E+04
REV/ 9.695E+04 2.00 1.430E+03 /
NC6H14+CH3O2<=>C6H13-2+CH3O2H 1.176E+05 2.50 1.486E+04
REV/ 9.141E+03 2.34 2.114E+03 /
NC6H14+CH3O2<=>C6H13-3+CH3O2H 1.176E+05 2.50 1.486E+04
REV/ 9.141E+03 2.34 2.114E+03 /
NC6H14+O2CHO<=>C6H13-1+HO2CHO 1.680E+13 0.00 2.044E+04
REV/ 5.692E+02 2.30 3.060E+03 /
NC6H14+O2CHO<=>C6H13-2+HO2CHO 1.120E+13 0.00 1.769E+04
REV/ 2.464E+01 2.64 2.823E+03 /
NC6H14+O2CHO<=>C6H13-3+HO2CHO 1.120E+13 0.00 1.769E+04
REV/ 2.464E+01 2.64 2.823E+03 /
C6H13O2-1+NC6H14<=>C6H13O2H-1+C6H13-1 1.210E+13 0.00 2.043E+04
REV/ 1.440E+10 0.00 1.500E+04 /
C6H13O2-2+NC6H14<=>C6H13O2H-2+C6H13-1 1.210E+13 0.00 2.043E+04
REV/ 1.440E+10 0.00 1.500E+04 /
C6H13O2-3+NC6H14<=>C6H13O2H-3+C6H13-1 1.210E+13 0.00 2.043E+04
REV/ 1.440E+10 0.00 1.500E+04 /
C6H13O2-1+NC6H14<=>C6H13O2H-1+C6H13-2 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
C6H13O2-2+NC6H14<=>C6H13O2H-2+C6H13-2 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
C6H13O2-3+NC6H14<=>C6H13O2H-3+C6H13-2 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
C6H13O2-1+NC6H14<=>C6H13O2H-1+C6H13-3 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
C6H13O2-2+NC6H14<=>C6H13O2H-2+C6H13-3 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
C6H13O2-3+NC6H14<=>C6H13O2H-3+C6H13-3 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC6H14+C6H13-1<=>NC6H14+C6H13-2 1.000E+11 0.00 1.040E+04
REV/ 1.500E+11 0.00 1.230E+04 /
NC6H14+C6H13-1<=>NC6H14+C6H13-3 1.000E+11 0.00 1.040E+04
REV/ 1.500E+11 0.00 1.230E+04 /
NC6H14+C6H13-2<=>NC6H14+C6H13-3 1.000E+11 0.00 1.040E+04
REV/ 1.000E+11 0.00 1.040E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXYL RADICALS REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C6H13-1<=>C2H4+PC4H9 6.391E+19 -1.97 3.064E+04
REV/ 3.300E+11 0.00 7.200E+03 /
C6H13-2<=>C3H6+NC3H7 1.827E+19 -1.80 3.017E+04
REV/ 1.500E+11 0.00 7.200E+03 /
C6H13-3<=>C4H8-1+C2H5 1.202E+19 -1.76 3.045E+04
REV/ 1.500E+11 0.00 7.200E+03 /
C6H13-3<=>C5H10-1+CH3 1.671E+16 -0.93 3.148E+04
REV/ 1.500E+11 0.00 7.200E+03 /
C6H13-1<=>C6H12-1+H 9.621E+13 -0.26 3.600E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C6H13-2<=>C6H12-1+H 6.248E+12 0.09 3.682E+04
REV/ 1.000E+13 0.00 1.200E+03 /
C6H13-2<=>C6H12-2+H 1.271E+13 -0.09 3.565E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C6H13-3<=>C6H12-2+H 1.271E+13 -0.09 3.565E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C6H13-3<=>C6H12-3+H 4.659E+12 -0.02 3.574E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C6H13-1<=>C6H13-2 5.478E+08 1.62 3.876E+04
REV/ 3.558E+07 1.97 4.127E+04 /
C6H13-1<=>C6H13-3 1.495E+09 0.97 3.376E+04
REV/ 9.709E+07 1.31 3.627E+04 /
C6H13-1+O2<=>C6H12-1+HO2 3.000E-19 0.00 3.000E+03
REV/ 2.000E-19 0.00 1.750E+04 /
C6H13-2+O2<=>C6H12-1+HO2 4.500E-19 0.00 5.020E+03
REV/ 2.000E-19 0.00 1.750E+04 /
C6H13-2+O2<=>C6H12-2+HO2 3.000E-19 0.00 3.000E+03
REV/ 2.000E-19 0.00 1.750E+04 /
C6H13-3+O2<=>C6H12-2+HO2 3.000E-19 0.00 3.000E+03
REV/ 2.000E-19 0.00 1.750E+04 /
C6H13-3+O2<=>C6H12-3+HO2 3.000E-19 0.00 3.000E+03
REV/ 2.000E-19 0.00 1.750E+04 /
C6H13-1+HO2<=>C6H13O-1+OH 7.000E+12 0.00 -1.000E+03
REV/ 3.266E+15 -0.56 2.615E+04 /
C6H13-2+HO2<=>C6H13O-2+OH 7.000E+12 0.00 -1.000E+03
REV/ 3.073E+17 -1.15 2.807E+04 /
C6H13-3+HO2<=>C6H13O-3+OH 7.000E+12 0.00 -1.000E+03
REV/ 3.073E+17 -1.15 2.807E+04 /
C6H13-1+CH3O2<=>C6H13O-1+CH3O 7.000E+12 0.00 -1.000E+03
REV/ 2.043E+14 -0.26 3.039E+04 /
C6H13-2+CH3O2<=>C6H13O-2+CH3O 7.000E+12 0.00 -1.000E+03
REV/ 1.922E+16 -0.85 3.231E+04 /
C6H13-3+CH3O2<=>C6H13O-3+CH3O 7.000E+12 0.00 -1.000E+03
REV/ 1.922E+16 -0.85 3.231E+04 /
! HEXOXY RADICALS REACTIONS
C6H13O-1<=>C5H11-1+CH2O 5.226E+20 -2.08 2.483E+04
REV/ 1.000E+11 0.00 1.190E+04 /
C6H13O-2<=>PC4H9+CH3CHO 2.365E+22 -2.61 1.962E+04
REV/ 1.000E+11 0.00 1.190E+04 /
C6H13O-3<=>C2H5CHO+NC3H7 8.045E+17 -1.17 1.817E+04
REV/ 1.000E+11 0.00 1.190E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LOW-TEMPERATURE C6 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
C6H13O2-1<=>C6H13-1+O2 5.150E+20 -1.71 3.579E+04
REV/ 4.520E+12 0.00 0.000E+00 /
C6H13O2-2<=>C6H13-2+O2 2.180E+23 -2.33 3.804E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H13O2-3<=>C6H13-3+O2 2.180E+23 -2.33 3.804E+04
REV/ 7.540E+12 0.00 0.000E+00 /
! HEXOXY C6H13O RADIXALS FORMATION
C6H13-1+C6H13O2-1<=>C6H13O-1+C6H13O-1 7.000E+12 0.00 -1.000E+03
REV/ 9.781E+13 -0.21 2.984E+04 /
C6H13-1+C6H13O2-2<=>C6H13O-1+C6H13O-2 7.000E+12 0.00 -1.000E+03
REV/ 3.628E+13 -0.17 2.950E+04 /
C6H13-1+C6H13O2-3<=>C6H13O-1+C6H13O-3 7.000E+12 0.00 -1.000E+03
REV/ 3.628E+13 -0.17 2.950E+04 /
C6H13-2+C6H13O2-1<=>C6H13O-2+C6H13O-1 7.000E+12 0.00 -1.000E+03
REV/ 9.205E+15 -0.79 3.176E+04 /
C6H13-2+C6H13O2-2<=>C6H13O-2+C6H13O-2 7.000E+12 0.00 -1.000E+03
REV/ 3.414E+15 -0.76 3.142E+04 /
C6H13-2+C6H13O2-3<=>C6H13O-2+C6H13O-3 7.000E+12 0.00 -1.000E+03
REV/ 3.414E+15 -0.76 3.142E+04 /
C6H13-3+C6H13O2-1<=>C6H13O-3+C6H13O-1 7.000E+12 0.00 -1.000E+03
REV/ 9.205E+15 -0.79 3.176E+04 /
C6H13-3+C6H13O2-2<=>C6H13O-3+C6H13O-2 7.000E+12 0.00 -1.000E+03
REV/ 3.414E+15 -0.76 3.142E+04 /
C6H13-3+C6H13O2-3<=>C6H13O-3+C6H13O-3 7.000E+12 0.00 -1.000E+03
REV/ 3.414E+15 -0.76 3.142E+04 /
C6H13O2-1+CH3O2<=>C6H13O-1+CH3O+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H13O2-2+CH3O2<=>C6H13O-2+CH3O+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H13O2-3+CH3O2<=>C6H13O-3+CH3O+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H13O2-1+C6H13O2-1<=>O2+C6H13O-1+C6H13O-1 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H13O2-1+C6H13O2-2<=>O2+C6H13O-1+C6H13O-2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H13O2-1+C6H13O2-3<=>O2+C6H13O-1+C6H13O-3 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H13O2-2+C6H13O2-2<=>O2+C6H13O-2+C6H13O-2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H13O2-2+C6H13O2-3<=>O2+C6H13O-2+C6H13O-3 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H13O2-3+C6H13O2-3<=>O2+C6H13O-3+C6H13O-3 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
! HYDROPEROXIDES HEXANE C6H13O2H REACTIONS
C6H13O2-1+HO2<=>C6H13O2H-1+O2 1.750E+10 0.00 -3.275E+03
REV/ 3.538E+13 -0.78 3.360E+04 /
C6H13O2-2+HO2<=>C6H13O2H-2+O2 1.750E+10 0.00 -3.275E+03
REV/ 4.447E+13 -0.81 3.364E+04 /
C6H13O2-3+HO2<=>C6H13O2H-3+O2 1.750E+10 0.00 -3.275E+03
REV/ 4.447E+13 -0.81 3.364E+04 /
C6H13O2-1+H2O2<=>C6H13O2H-1+HO2 2.400E+12 0.00 1.000E+04
REV/ 2.400E+12 0.00 1.000E+04 /
C6H13O2-2+H2O2<=>C6H13O2H-2+HO2 2.400E+12 0.00 1.000E+04
REV/ 2.400E+12 0.00 1.000E+04 /
C6H13O2-3+H2O2<=>C6H13O2H-3+HO2 2.400E+12 0.00 1.000E+04
REV/ 2.400E+12 0.00 1.000E+04 /
C6H13O2H-1<=>C6H13O-1+OH 1.000E+16 0.00 3.900E+04
REV/ 2.025E+07 1.93 -6.512E+03 /
C6H13O2H-2<=>C6H13O-2+OH 1.000E+16 0.00 3.900E+04
REV/ 5.977E+06 2.00 -6.892E+03 /
C6H13O2H-3<=>C6H13O-3+OH 1.000E+16 0.00 3.900E+04
REV/ 5.977E+06 2.00 -6.892E+03 /
! RO2 = QOOH ISOMERIZATION
C6H13O2-1<=>C6H12OOH1-2 2.000E+11 0.00 2.685E+04
REV/ 2.402E+10 -0.12 1.386E+04 /
C6H13O2-1<=>C6H12OOH1-3 2.500E+10 0.00 2.085E+04
REV/ 3.003E+09 -0.12 7.860E+03 /
C6H13O2-1<=>C6H12OOH1-4 3.125E+09 0.00 1.905E+04
REV/ 3.754E+08 -0.12 6.060E+03 /
C6H13O2-1<=>C6H12OOH1-5 3.906E+08 0.00 2.205E+04
REV/ 4.692E+07 -0.12 9.060E+03 /
C6H13O2-2<=>C6H12OOH2-1 3.000E+11 0.00 2.940E+04
REV/ 7.948E+11 -0.52 1.395E+04 /
C6H13O2-2<=>C6H12OOH2-3 2.000E+11 0.00 2.685E+04
REV/ 2.578E+10 -0.13 1.388E+04 /
C6H13O2-2<=>C6H12OOH2-4 2.500E+10 0.00 2.085E+04
REV/ 3.223E+09 -0.13 7.880E+03 /
C6H13O2-2<=>C6H12OOH2-5 3.125E+09 0.00 1.905E+04
REV/ 4.028E+08 -0.13 6.080E+03 /
C6H13O2-2<=>C6H12OOH2-6 5.860E+08 0.00 2.555E+04
REV/ 1.553E+09 -0.52 1.010E+04 /
C6H13O2-3<=>C6H12OOH3-1 3.750E+10 0.00 2.440E+04
REV/ 9.935E+10 -0.52 8.950E+03 /
C6H13O2-3<=>C6H12OOH3-2 2.000E+11 0.00 2.685E+04
REV/ 2.578E+10 -0.13 1.388E+04 /
C6H13O2-3<=>C6H12OOH3-4 2.000E+11 0.00 2.685E+04
REV/ 2.578E+10 -0.13 1.388E+04 /
C6H13O2-3<=>C6H12OOH3-5 2.500E+10 0.00 2.085E+04
REV/ 3.223E+09 -0.13 7.880E+03 /
C6H13O2-3<=>C6H12OOH3-6 4.688E+09 0.00 2.235E+04
REV/ 1.242E+10 -0.52 6.900E+03 /
! RO2 = ALKENE + HO2 REACTIONS
C6H13O2-1<=>C6H12-1+HO2 5.044E+38 -8.11 4.049E+04
REV/ 9.638E+29 -6.22 2.047E+04 /
C6H13O2-2<=>C6H12-1+HO2 5.075E+42 -9.41 4.149E+04
REV/ 5.885E+32 -7.24 1.670E+04 /
C6H13O2-2<=>C6H12-2+HO2 5.044E+38 -8.11 4.049E+04
REV/ 2.876E+28 -5.77 1.857E+04 /
C6H13O2-3<=>C6H12-3+HO2 1.009E+39 -8.11 4.049E+04
REV/ 1.569E+29 -5.83 1.848E+04 /
! QOOH = CYCLIC ETHER + OH REACTIONS
C6H12OOH1-2<=>C6H12O1-2+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH1-3<=>C6H12O1-3+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH1-4<=>C6H12O1-4+OH 9.375E+09 0.00 7.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH1-5<=>C6H12O1-5+OH 1.172E+09 0.00 1.800E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH2-1<=>C6H12O1-2+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH2-3<=>C6H12O2-3+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH2-4<=>C6H12O2-4+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH2-5<=>C6H12O2-5+OH 9.375E+09 0.00 7.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH2-6<=>C6H12O1-5+OH 1.172E+09 0.00 1.800E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH3-2<=>C6H12O2-3+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH3-4<=>C6H12O3-4+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH3-1<=>C6H12O1-3+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH3-5<=>C6H12O2-4+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH3-6<=>C6H12O1-4+OH 9.375E+09 0.00 7.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
! QOOH = ALKENE + HO2 REACTIONS
C6H12-1+HO2<=>C6H12OOH1-2 1.00E+12 0.000 1.37E+04
C6H12-1+HO2<=>C6H12OOH2-1 1.00E+12 0.000 1.37E+04
C6H12-2+HO2<=>C6H12OOH2-3 6.80E+11 0.000 1.18E+04
C6H12-2+HO2<=>C6H12OOH3-2 6.80E+11 0.000 1.18E+04
C6H12-3+HO2<=>C6H12OOH3-4 6.80E+11 0.000 1.18E+04
! QOOH = ALKENE + CARBONYL + OH REACTIONS
C6H12OOH1-3<=>OH+CH2O+C5H10-1 7.703E+13 -0.16 3.009E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH2-4<=>OH+CH3CHO+C4H8-1 2.933E+18 -1.70 2.408E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH3-5<=>OH+C2H5CHO+C3H6 1.171E+17 -1.31 2.888E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OOH3-1<=>OH+CH3CHO+C2H4+C2H4 7.326E+18 -1.74 2.742E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! QOOH + O2 ADDITION
C6H12OOH1-2O2<=>C6H12OOH1-2+O2 8.868E+22 -2.31 3.798E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH1-3O2<=>C6H12OOH1-3+O2 8.868E+22 -2.31 3.798E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH1-4O2<=>C6H12OOH1-4+O2 8.868E+22 -2.31 3.798E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH1-5O2<=>C6H12OOH1-5+O2 8.868E+22 -2.31 3.798E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH2-1O2<=>C6H12OOH2-1+O2 1.463E+20 -1.64 3.567E+04
REV/ 4.520E+12 0.00 0.000E+00 /
C6H12OOH2-3O2<=>C6H12OOH2-3+O2 4.792E+22 -2.33 3.796E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH2-4O2<=>C6H12OOH2-4+O2 4.792E+22 -2.33 3.796E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH2-5O2<=>C6H12OOH2-5+O2 4.792E+22 -2.33 3.796E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH2-6O2<=>C6H12OOH2-6+O2 1.463E+20 -1.64 3.567E+04
REV/ 4.520E+12 0.00 0.000E+00 /
C6H12OOH3-1O2<=>C6H12OOH3-1+O2 1.463E+20 -1.64 3.567E+04
REV/ 4.520E+12 0.00 0.000E+00 /
C6H12OOH3-2O2<=>C6H12OOH3-2+O2 4.792E+22 -2.33 3.796E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH3-4O2<=>C6H12OOH3-4+O2 4.792E+22 -2.33 3.796E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH3-5O2<=>C6H12OOH3-5+O2 4.792E+22 -2.33 3.796E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C6H12OOH3-6O2<=>C6H12OOH3-6+O2 1.463E+20 -1.64 3.567E+04
REV/ 4.520E+12 0.00 0.000E+00 /
! KETOHYDROPEROXIDES FORMATION
C6H12OOH1-2O2<=>NC6KET12+OH 2.000E+11 0.00 2.640E+04
REV/ 2.607E-12 6.14 3.970E+04 /
C6H12OOH1-3O2<=>NC6KET13+OH 2.500E+10 0.00 2.140E+04
REV/ 8.825E+02 1.56 4.471E+04 /
C6H12OOH1-4O2<=>NC6KET14+OH 3.125E+09 0.00 1.935E+04
REV/ 1.103E+02 1.56 4.266E+04 /
C6H12OOH1-5O2<=>NC6KET15+OH 3.906E+08 0.00 2.255E+04
REV/ 1.379E+01 1.56 4.586E+04 /
C6H12OOH2-1O2<=>NC6KET21+OH 1.000E+11 0.00 2.385E+04
REV/ 2.253E+02 1.91 5.003E+04 /
C6H12OOH2-3O2<=>NC6KET23+OH 1.000E+11 0.00 2.385E+04
REV/ 1.156E+03 1.79 4.909E+04 /
C6H12OOH2-4O2<=>NC6KET24+OH 1.250E+10 0.00 1.785E+04
REV/ 4.618E+01 1.97 4.388E+04 /
C6H12OOH2-5O2<=>NC6KET25+OH 1.563E+09 0.00 1.605E+04
REV/ 5.774E+00 1.97 4.208E+04 /
C6H12OOH2-6O2<=>NC6KET26+OH 3.906E+08 0.00 2.255E+04
REV/ 1.939E+00 1.92 4.859E+04 /
C6H12OOH3-1O2<=>NC6KET31+OH 1.250E+10 0.00 1.785E+04
REV/ 5.308E+01 1.91 4.419E+04 /
C6H12OOH3-2O2<=>NC6KET32+OH 1.000E+11 0.00 2.385E+04
REV/ 7.384E+02 1.82 4.935E+04 /
C6H12OOH3-4O2<=>NC6KET34+OH 1.000E+11 0.00 2.385E+04
REV/ 7.384E+02 1.82 4.935E+04 /
C6H12OOH3-5O2<=>NC6KET35+OH 1.250E+10 0.00 1.785E+04
REV/ 3.503E+01 1.98 4.416E+04 /
C6H12OOH3-6O2<=>NC6KET36+OH 1.563E+09 0.00 1.605E+04
REV/ 6.638E+00 1.91 4.239E+04 /
! KETOHYDROPEROXIDES DECOMPOSITION
NC6KET12<=>NC4H9CHO+HCO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET13<=>NC3H7CHO+CH2CHO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET14<=>C2H5CHO+CH2CH2CHO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET15<=>CH3CHO+C3H6CHO-1+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET21<=>CH2O+NC4H9CO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET23<=>NC3H7CHO+CH3CO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET24<=>C2H5CHO+CH3COCH2+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET25<=>CH3CHO+CH2CH2COCH3+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET26<=>CH2O+C3H6COCH3-1+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET31<=>CH2O+NC3H7COCH2+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET32<=>CH3CHO+NC3H7CO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET34<=>C2H5CHO+C2H5CO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET35<=>CH3CHO+C2H5COCH2+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC6KET36<=>CH2O+C2H5COC2H4P+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! CYCLIC ETHERS REACTIONS
C6H12O1-2+OH<=>C2H3CHO+NC3H7+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-3+OH<=>C5H10-1+HCO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-4+OH<=>C4H8-1+CH2CHO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-5+OH<=>C3H6+CH2CH2CHO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-3+OH<=>C2H3COCH3+C2H5+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-4+OH<=>C4H8-1+CH3CO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-5+OH<=>C3H6+CH3COCH2+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O3-4+OH<=>C2H5COC2H3+CH3+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-2+OH<=>CH2CO+PC4H9+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-3+OH<=>C2H4+NC3H7CO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-4+OH<=>C2H4+C2H5COCH2+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-5+OH<=>C2H4+CH2CH2COCH3+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-3+OH<=>CH3CHCO+NC3H7+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-4+OH<=>C3H6+C2H5CO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-5+OH<=>CH3CHO+C4H71-3+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O3-4+OH<=>C2H5CHO+C3H5-S+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-2+HO2<=>C2H3CHO+NC3H7+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-3+HO2<=>C5H10-1+HCO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-4+HO2<=>C4H8-1+CH2CHO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-5+HO2<=>C3H6+CH2CH2CHO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-3+HO2<=>C2H3COCH3+C2H5+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-4+HO2<=>C4H8-1+CH3CO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-5+HO2<=>C3H6+CH3COCH2+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O3-4+HO2<=>C2H5COC2H3+CH3+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-2+HO2<=>CH2CO+PC4H9+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-3+HO2<=>C2H4+NC3H7CO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-4+HO2<=>C2H4+C2H5COCH2+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O1-5+HO2<=>C2H4+CH2CH2COCH3+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-3+HO2<=>CH3CHCO+NC3H7+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-4+HO2<=>C3H6+C2H5CO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O2-5+HO2<=>CH3CHO+C4H71-3+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12O3-4+HO2<=>C2H5CHO+C3H5-S+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXANAL NC5H11CHO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC5H11CHO+O2<=>NC5H11CO+HO2 2.000E+13 0.50 4.220E+04
REV/ 1.000E+07 0.00 4.000E+04 /
NC5H11CHO+OH<=>NC5H11CO+H2O 2.690E+10 0.76 -3.400E+02
REV/ 1.740E+10 0.76 3.120E+04 /
NC5H11CHO+H<=>NC5H11CO+H2 4.000E+13 0.00 4.200E+03
REV/ 1.800E+13 0.00 2.400E+04 /
NC5H11CHO+O<=>NC5H11CO+OH 5.000E+12 0.00 1.790E+03
REV/ 1.000E+12 0.00 1.900E+04 /
NC5H11CHO+HO2<=>NC5H11CO+H2O2 2.800E+12 0.00 1.360E+04
REV/ 1.000E+12 0.00 1.000E+04 /
NC5H11CHO+CH3<=>NC5H11CO+CH4 1.700E+12 0.00 8.440E+03
REV/ 1.500E+13 0.00 2.800E+04 /
NC5H11CHO+CH3O<=>NC5H11CO+CH3OH 1.150E+11 0.00 1.280E+03
REV/ 3.000E+11 0.00 1.800E+04 /
NC5H11CHO+CH3O2<=>NC5H11CO+CH3O2H 1.000E+12 0.00 9.500E+03
REV/ 2.500E+10 0.00 1.000E+04 /
NC5H11CHO+OH<=>C5H10CHO-1+H2O 5.270E+09 0.97 1.586E+03
REV/ 1.071E+09 0.96 2.101E+04 /
NC5H11CHO+OH<=>C5H10CHO-2+H2O 4.670E+07 1.61 -3.500E+01
REV/ 1.752E+06 1.85 2.388E+04 /
NC5H11CHO+OH<=>C5H10CHO-3+H2O 4.670E+07 1.61 -3.500E+01
REV/ 1.752E+06 1.85 2.388E+04 /
NC5H11CHO+OH<=>C5H10CHO-4+H2O 4.670E+07 1.61 -3.500E+01
REV/ 1.752E+06 1.85 2.388E+04 /
NC5H11CHO+OH<=>C5H10CHO-5+H2O 4.670E+07 1.61 -3.500E+01
REV/ 3.317E+09 1.25 3.084E+04 /
NC5H11CO<=>C5H11-1+CO 1.000E+11 0.00 9.600E+03
REV/ 1.000E+11 0.00 0.000E+00 /
NC5H11CHO+HO2<=>C5H10CHO-1+H2O2 2.760E+04 2.55 1.648E+04
REV/ 3.330E+04 2.22 4.442E+03 /
NC5H11CHO+HO2<=>C5H10CHO-2+H2O2 1.475E+04 2.60 1.391E+04
REV/ 3.285E+03 2.51 6.362E+03 /
NC5H11CHO+HO2<=>C5H10CHO-3+H2O2 1.475E+04 2.60 1.391E+04
REV/ 3.285E+03 2.51 6.362E+03 /
NC5H11CHO+HO2<=>C5H10CHO-4+H2O2 1.475E+04 2.60 1.391E+04
REV/ 3.285E+03 2.51 6.362E+03 /
NC5H11CHO+HO2<=>C5H10CHO-5+H2O2 2.950E+04 2.60 1.391E+04
REV/ 1.244E+07 1.91 1.332E+04 /
NC5H11CHO+CH3O2<=>C5H10CHO-1+CH3O2H 6.030E+12 0.00 1.938E+04
REV/ 2.990E+13 -0.51 6.617E+03 /
NC5H11CHO+CH3O2<=>C5H10CHO-2+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 1.821E+12 -0.26 8.784E+03 /
NC5H11CHO+CH3O2<=>C5H10CHO-3+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 1.821E+12 -0.26 8.784E+03 /
NC5H11CHO+CH3O2<=>C5H10CHO-4+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 1.821E+12 -0.26 8.784E+03 /
NC5H11CHO+CH3O2<=>C5H10CHO-5+CH3O2H 3.980E+12 0.00 1.705E+04
REV/ 6.897E+15 -0.86 1.574E+04 /
C5H10CHO-1<=>C2H4+C3H6CHO-1 2.680E+18 -1.58 3.041E+04
REV/ 2.500E+11 0.00 7.800E+03 /
C5H10CHO-2<=>C3H6+CH2CH2CHO 9.380E+17 -1.31 3.197E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C5H10CHO-3<=>C4H8-1+CH2CHO 6.270E+16 -1.43 2.599E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C5H10CHO-3<=>C4H7CHO1-4+CH3 2.373E+14 -0.56 3.132E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C5H10CHO-4<=>AC3H5CHO+C2H5 7.188E+17 -1.37 3.323E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C5H10CHO-4<=>C5H10-1+HCO 1.057E+14 -0.41 2.633E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C5H10CHO-5<=>C2H3CHO+NC3H7 1.564E+19 -1.53 3.331E+04
REV/ 1.000E+11 0.00 7.800E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTENAL C4H7CHO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! C4H7CHO1-4 REACTIONS
C4H7CHO1-4+OH<=>C4H7CO1-4+H2O 3.370E+12 0.00 -6.160E+02
REV/ 2.398E+12 -0.02 3.094E+04 /
C4H7CHO1-4+OH<=>C4H6CHO1-43+H2O 2.080E+06 2.00 -2.980E+02
REV/ 1.187E+08 1.74 3.498E+04 /
C4H7CHO1-4+OH<=>C4H6CHO1-44+H2O 4.670E+07 1.61 -3.500E+01
REV/ 1.502E+09 1.31 2.890E+04 /
C4H7CHO1-4+OH<=>CH3CHO+CH2CH2CHO 1.000E+11 0.00 0.000E+00
REV/ 5.344E+06 0.97 1.926E+04 /
C4H7CHO1-4+HO2<=>C4H7CO1-4+H2O2 1.000E+12 0.00 1.192E+04
REV/ 4.225E+12 -0.35 1.201E+04 /
C4H7CHO1-4+HO2<=>C4H6CHO1-43+H2O2 9.640E+03 2.60 1.391E+04
REV/ 3.265E+06 2.01 1.773E+04 /
C4H7CHO1-4+HO2<=>C4H6CHO1-44+H2O2 1.475E+04 2.60 1.391E+04
REV/ 2.815E+06 1.97 1.138E+04 /
C4H7CHO1-4+CH3O2<=>C4H7CO1-4+CH3O2H 2.800E+12 0.00 1.360E+04
REV/ 4.861E+13 -0.52 1.297E+04 /
C4H7CHO1-4+CH3O2<=>C4H6CHO1-43+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 2.770E+15 -0.77 2.015E+04 /
C4H7CHO1-4+CH3O2<=>C4H6CHO1-44+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 1.561E+15 -0.80 1.380E+04 /
C4H7CO1-4<=>C4H71-4+CO 7.372E+18 -1.76 1.523E+04
REV/ 1.500E+11 0.00 4.810E+03 /
C4H6CHO1-43<=>C4H6+HCO 4.834E+15 -0.79 3.354E+04
REV/ 1.000E+11 0.00 7.800E+03 /
C4H6CHO1-44<=>C2H3CHO+C2H3 2.118E+14 -0.39 3.716E+04
REV/ 1.000E+11 0.00 7.800E+03 /
! C4H7CHO1-1 REACTIONS
C4H7CHO1-1+OH<=>C4H7CO1-1+H2O 3.370E+12 0.00 -6.160E+02
REV/ 5.203E+12 0.03 3.680E+04 /
C4H7CHO1-1+OH<=>C4H6CHO1-14+H2O 5.270E+09 0.97 1.586E+03
REV/ 1.067E+09 0.96 2.102E+04 /
C4H7CHO1-1+OH<=>C4H6CHO1-13+H2O 3.120E+06 2.00 -2.980E+02
REV/ 1.251E+08 1.79 3.493E+04 /
C4H7CHO1-1+OH<=>C2H5CHO+CH2CHO 1.000E+11 0.00 0.000E+00
REV/ 1.076E+07 1.10 1.702E+04 /
C4H7CHO1-1+HO2<=>C4H7CO1-1+H2O2 1.000E+12 0.00 1.192E+04
REV/ 9.165E+12 -0.30 1.787E+04 /
C4H7CHO1-1+HO2<=>C4H6CHO1-14+H2O2 2.760E+04 2.55 1.648E+04
REV/ 3.317E+04 2.22 4.452E+03 /
C4H7CHO1-1+HO2<=>C4H6CHO1-13+H2O2 9.640E+03 2.60 1.391E+04
REV/ 2.295E+06 2.06 1.768E+04 /
C4H7CHO1-1+CH3O2<=>C4H7CO1-1+CH3O2H 2.800E+12 0.00 1.360E+04
REV/ 1.055E+14 -0.47 1.883E+04 /
C4H7CHO1-1+CH3O2<=>C4H6CHO1-14+CH3O2H 6.030E+12 0.00 1.938E+04
REV/ 2.978E+13 -0.51 6.627E+03 /
C4H7CHO1-1+CH3O2<=>C4H6CHO1-13+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 1.947E+15 -0.72 2.010E+04 /
C4H7CO1-1<=>C4H71-1+CO 8.510E+20 -2.12 4.032E+04
REV/ 1.500E+11 0.00 4.810E+03 /
C4H6CHO1-14<=>C2H4+CHCHCHO 9.050E+16 -1.33 4.687E+04
REV/ 8.000E+10 0.00 1.140E+04 /
C4H6CHO1-13<=>C4H6+HCO 8.954E+17 -1.28 4.623E+04
REV/ 8.000E+10 0.00 1.140E+04 /
CHCHCHO+OH<=>CH2CHO+HCO 1.000E+12 0.00 0.000E+00
REV/ 2.719E+11 0.29 3.620E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 2-HEXANONE NC4H9COCH3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC4H9COCH3+OH<=>C4H8COCH3-1+H2O 2.065E+07 1.73 7.530E+02
REV/ 4.278E+06 1.72 2.019E+04 /
NC4H9COCH3+OH<=>C4H8COCH3-2+H2O 3.615E+07 1.64 -2.470E+02
REV/ 3.070E+05 2.04 2.163E+04 /
NC4H9COCH3+OH<=>C4H8COCH3-3+H2O 3.615E+07 1.64 -2.470E+02
REV/ 3.070E+05 2.04 2.163E+04 /
NC4H9COCH3+OH<=>C4H8COCH3-4+H2O 8.450E+11 0.00 -2.280E+02
REV/ 1.633E+13 -0.23 2.864E+04 /
NC4H9COCH3+OH<=>NC4H9COCH2+H2O 5.100E+11 0.00 1.192E+03
REV/ 6.786E+13 -0.70 2.768E+04 /
NC4H9COCH3+HO2<=>C4H8COCH3-1+H2O2 2.380E+04 2.55 1.649E+04
REV/ 2.927E+04 2.21 4.462E+03 /
NC4H9COCH3+HO2<=>C4H8COCH3-2+H2O2 5.600E+12 0.00 1.770E+04
REV/ 2.823E+11 0.07 8.112E+03 /
NC4H9COCH3+HO2<=>C4H8COCH3-3+H2O2 5.600E+12 0.00 1.770E+04
REV/ 2.823E+11 0.07 8.112E+03 /
NC4H9COCH3+HO2<=>C4H8COCH3-4+H2O2 2.000E+11 0.00 8.698E+03
REV/ 2.294E+13 -0.56 6.100E+03 /
NC4H9COCH3+HO2<=>NC4H9COCH2+H2O2 2.380E+04 2.55 1.469E+04
REV/ 1.880E+07 1.52 9.712E+03 /
NC4H9COCH3+CH3O2<=>C4H8COCH3-1+CH3O2H 3.010E+12 0.00 1.938E+04
REV/ 1.521E+13 -0.51 6.627E+03 /
NC4H9COCH3+CH3O2<=>C4H8COCH3-2+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 4.123E+11 -0.11 6.744E+03 /
NC4H9COCH3+CH3O2<=>C4H8COCH3-3+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 4.123E+11 -0.11 6.744E+03 /
NC4H9COCH3+CH3O2<=>C4H8COCH3-4+CH3O2H 2.000E+12 0.00 1.525E+04
REV/ 9.429E+14 -0.73 1.193E+04 /
NC4H9COCH3+CH3O2<=>NC4H9COCH2+CH3O2H 3.010E+12 0.00 1.758E+04
REV/ 9.770E+15 -1.21 1.188E+04 /
C4H8COCH3-1<=>CH2CH2COCH3+C2H4 1.133E+18 -1.59 3.091E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C4H8COCH3-2<=>C3H6+CH3COCH2 3.175E+15 -0.79 2.622E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C4H8COCH3-3<=>C4H8-1+CH3CO 1.714E+18 -1.61 2.825E+04
REV/ 1.000E+11 0.00 9.800E+03 /
C4H8COCH3-4<=>C2H3COCH3+C2H5 4.691E+19 -1.61 3.375E+04
REV/ 1.000E+11 0.00 8.300E+03 /
NC4H9COCH2<=>PC4H9+CH2CO 1.554E+18 -1.41 4.314E+04
REV/ 1.000E+11 0.00 1.160E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 3-HEXANONE NC3H7COC2H5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7COC2H5+OH<=>C3H6COC2H5-1+H2O 2.065E+07 1.73 7.530E+02
REV/ 5.173E+06 1.70 2.022E+04 /
NC3H7COC2H5+OH<=>C3H6COC2H5-2+H2O 3.615E+07 1.64 -2.470E+02
REV/ 7.233E+05 1.92 2.176E+04 /
NC3H7COC2H5+OH<=>C3H6COC2H5-3+H2O 8.450E+11 0.00 -2.280E+02
REV/ 3.313E+13 -0.32 2.874E+04 /
NC3H7COC2H5+OH<=>NC3H7COC2H4P+H2O 5.100E+11 0.00 1.192E+03
REV/ 1.278E+11 -0.03 2.066E+04 /
NC3H7COC2H5+OH<=>NC3H7COC2H4S+H2O 8.450E+11 0.00 -2.280E+02
REV/ 3.313E+13 -0.32 2.874E+04 /
NC3H7COC2H5+HO2<=>C3H6COC2H5-1+H2O2 2.380E+04 2.55 1.649E+04
REV/ 3.539E+04 2.19 4.492E+03 /
NC3H7COC2H5+HO2<=>C3H6COC2H5-2+H2O2 5.600E+12 0.00 1.770E+04
REV/ 6.652E+11 -0.05 8.242E+03 /
NC3H7COC2H5+HO2<=>C3H6COC2H5-3+H2O2 2.000E+11 0.00 8.698E+03
REV/ 4.654E+13 -0.65 6.200E+03 /
NC3H7COC2H5+HO2<=>NC3H7COC2H4P+H2O2 2.380E+04 2.55 1.469E+04
REV/ 3.539E+04 2.19 2.692E+03 /
NC3H7COC2H5+HO2<=>NC3H7COC2H4S+H2O2 2.000E+11 0.00 8.698E+03
REV/ 4.654E+13 -0.65 6.200E+03 /
NC3H7COC2H5+CH3O2<=>C3H6COC2H5-1+CH3O2H 3.010E+12 0.00 1.938E+04
REV/ 1.839E+13 -0.54 6.657E+03 /
NC3H7COC2H5+CH3O2<=>C3H6COC2H5-2+CH3O2H 1.990E+12 0.00 1.705E+04
REV/ 9.713E+11 -0.22 6.874E+03 /
NC3H7COC2H5+CH3O2<=>C3H6COC2H5-3+CH3O2H 2.000E+12 0.00 1.525E+04
REV/ 1.913E+15 -0.83 1.203E+04 /
NC3H7COC2H5+CH3O2<=>NC3H7COC2H4P+CH3O2H 3.010E+12 0.00 1.758E+04
REV/ 1.839E+13 -0.54 4.862E+03 /
NC3H7COC2H5+CH3O2<=>NC3H7COC2H4S+CH3O2H 2.000E+12 0.00 1.525E+04
REV/ 1.913E+15 -0.83 1.203E+04 /
C3H6COC2H5-1<=>C2H4+C2H5COCH2 2.218E+15 -0.84 2.359E+04
REV/ 2.500E+11 0.00 7.800E+03 /
C3H6COC2H5-2<=>C3H6+C2H5CO 4.051E+16 -1.11 2.615E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C3H6COC2H5-3<=>C2H5COC2H3+CH3 2.915E+15 -0.68 3.230E+04
REV/ 1.000E+11 0.00 7.800E+03 /
NC3H7COC2H4P<=>NC3H7CO+C2H4 5.398E+17 -1.45 2.604E+04
REV/ 2.500E+11 0.00 7.800E+03 /
NC3H7COC2H4S<=>CH3CHCO+NC3H7 1.973E+19 -1.49 4.286E+04
REV/ 1.000E+11 0.00 1.060E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 1-HEXENE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C6H12-1<=>C3H6+C3H6 4.000E+12 0.00 5.800E+04 !!
! INITIATION REACTIONS
C6H12-1<=>NC3H7+C3H5-A 1.000E+16 0.00 7.100E+04
REV/ 1.000E+13 0.00 0.000E+00 /
C6H111-3+H<=>C6H12-1 1.000E+14 0.00 0.000E+00
C5H91-5+CH3<=>C6H12-1 1.000E+13 0.00 0.000E+00
PC4H9+C2H3<=>C6H12-1 1.000E+13 0.00 0.000E+00 !!1988TS-887
C4H71-4+C2H5<=>C6H12-1 8.000E+12 0.00 0.000E+00
C6H12-1+O2<=>C6H111-3+HO2 2.200E+12 0.00 3.722E+04 !
C6H12-1+O2<=>C6H111-4+HO2 2.000E+13 0.00 4.964E+04
C6H12-1+O2<=>C6H111-5+HO2 2.000E+13 0.00 4.964E+04
C6H12-1+O2<=>C6H111-6+HO2 3.000E+13 0.00 5.229E+04
! OH OR O INDUCED DECOMPISTION
C6H12-1+OH<=>C5H11-1+CH2O 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12-1+O<=>C5H11-1+HCO 1.000E+11 0.00 -1.050E+03
REV/ 0.000E+00 0.00 0.000E+00 /
! H-ABSTRACTION REACTION
C6H12-1+O<=>C6H111-3+OH 6.600E+05 2.43 1.210E+03
C6H12-1+O<=>C6H111-4+OH 5.510E+05 2.45 2.830E+03
C6H12-1+O<=>C6H111-5+OH 5.510E+05 2.45 2.830E+03
C6H12-1+O<=>C6H111-6+OH 9.800E+05 2.43 4.750E+03
C6H12-1+H<=>C6H111-3+H2 3.376E+05 2.36 2.070E+02
REV/ 4.378E+06 2.10 2.033E+04 /
C6H12-1+H<=>C6H111-4+H2 1.300E+06 2.40 4.471E+03
REV/ 3.896E+03 2.74 1.125E+04 /
C6H12-1+H<=>C6H111-5+H2 1.300E+06 2.40 4.471E+03
REV/ 3.896E+03 2.74 1.125E+04 /
C6H12-1+H<=>C6H111-6+H2 6.650E+05 2.54 6.756E+03
REV/ 3.120E+04 2.54 1.103E+04 /
C6H12-1+OH<=>C6H111-3+H2O 2.764E+04 2.64 -1.919E+03
REV/ 1.552E+06 2.38 3.336E+04 /
C6H12-1+OH<=>C6H111-4+H2O 4.670E+07 1.61 -3.500E+01
REV/ 6.060E+05 1.95 2.190E+04 /
C6H12-1+OH<=>C6H111-5+H2O 4.670E+07 1.61 -3.500E+01
REV/ 6.060E+05 1.95 2.190E+04 /
C6H12-1+OH<=>C6H111-6+H2O 5.270E+09 0.97 1.586E+03
REV/ 1.071E+09 0.97 2.101E+04 /
C6H12-1+CH3<=>C6H111-3+CH4 3.690E+00 3.31 4.002E+03
REV/ 1.250E+03 3.05 2.460E+04 /
C6H12-1+CH3<=>C6H111-4+CH4 1.510E+00 3.46 5.481E+03
REV/ 1.182E-01 3.80 1.274E+04 /
C6H12-1+CH3<=>C6H111-5+CH4 1.510E+00 3.46 5.481E+03
REV/ 1.182E-01 3.80 1.274E+04 /
C6H12-1+CH3<=>C6H111-6+CH4 4.521E-01 3.65 7.154E+03
REV/ 5.541E-01 3.65 1.190E+04 /
C6H12-1+HO2<=>C6H111-3+H2O2 9.640E+03 2.55 1.053E+04
!!REV/ 1.606E+06 1.96 1.434E+04 /
C6H12-1+HO2<=>C6H111-4+H2O2 9.640E+03 2.60 1.391E+04
!!REV/ 7.425E+02 2.61 4.382E+03 /
C6H12-1+HO2<=>C6H111-5+H2O2 9.640E+03 2.60 1.391E+04
!!REV/ 7.425E+02 2.61 4.382E+03 /
C6H12-1+HO2<=>C6H111-6+H2O2 2.380E+04 2.55 1.649E+04
!!REV/ 2.870E+04 2.22 4.456E+03 /
C6H12-1+CH3O2<=>C6H111-3+CH3O2H 4.820E+03 2.55 1.053E+04
REV/ 3.345E+06 1.79 1.132E+04 /
C6H12-1+CH3O2<=>C6H111-4+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 1.546E+03 2.44 1.362E+03 /
C6H12-1+CH3O2<=>C6H111-5+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 1.546E+03 2.44 1.362E+03 /
C6H12-1+CH3O2<=>C6H111-6+CH3O2H 2.380E+04 2.55 1.649E+04
REV/ 5.976E+04 2.04 1.436E+03 /
C6H12-1+CH3O<=>C6H111-3+CH3OH 4.000E+01 2.90 8.609E+03
REV/ 2.501E+02 2.67 2.700E+04 /
C6H12-1+CH3O<=>C6H111-4+CH3OH 1.450E+11 0.00 4.571E+03
REV/ 2.095E+08 0.37 9.621E+03 /
C6H12-1+CH3O<=>C6H111-5+CH3OH 1.450E+11 0.00 4.571E+03
REV/ 2.095E+08 0.37 9.621E+03 /
C6H12-1+CH3O<=>C6H111-6+CH3OH 2.170E+11 0.00 6.458E+03
REV/ 4.908E+09 0.02 8.998E+03 /
! WADDINGTON MECHANISM
C6H12-1+OH<=>C6H12OH-1 1.000E+13 0.000 0.0 !!!!!!!!!!!!!!!!WADDINGTON
C6H12OH-1+O2<=>O2C6H12OH-1 6.000E+12 0.000 0.0 !!!Puo' essere in posiz. 1 o 2
!!!O2C6H12OH-1<=>NC4H9CHO+CH2O+OH 2.500E+10 0.00 1.886E+04
O2C6H12OH-1<=>NC4H9CHO+CH2O+OH 1.000E+12 0.000 27800.0
C6H12OH-1=>CH3CHO+PC4H9 1.500E+13 .000 3.000E+04
C6H12OH-1=>C2H5CHO+NC3H7 1.500E+13 .000 3.000E+04
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXENYL RADICALS C6H11 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H5+C4H6=C6H111-3 8.500E+10 0.000 8300.0
CH3+C5H81-4=C6H111-4 1.000E+11 0.000 7800.0
C3H5-A+C3H6=C6H111-5 4.000E+11 0.000 16900.0 !MM 1996B-R/M-R829-847 !!!! *2 -1000
C4H71-4+C2H4=C6H111-6 1.000E+11 0.000 8200.0
C6H111-6<=>C6H111-4 3.80E+10 0.670 3.600E+04
C6H111-6<=>C6H111-5 3.56E+10 0.880 3.730E+04
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXENOXY C6H11O REACTIONS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C6H11O1-3<=>C2H3CHO+NC3H7 1.427E+20 -2.04 1.123E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C6H11O1-3<=>NC3H7CHO+C2H3 2.400E+18 -1.63 2.341E+04
REV/ 1.000E+11 0.00 9.600E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LOW-TEMPERATURE HEXENE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
C6H111-3+O2=C6H112O2-1 2.000E+12 0.000 0.0
C6H111-3+O2=C6H111O2-3 2.000E+12 0.000 0.0
C6H111-4+O2=C6H111O2-4 7.540E+12 0.000 0.0
C6H111-5+O2=C6H111O2-5 7.540E+12 0.000 0.0
C6H111-6+O2=C6H111O2-6 4.520E+12 0.000 0.0
! HEXENOXY C6H11O RADIXALS FORMATION
C6H111-3+HO2<=>C6H11O1-3+OH 9.640E+12 0.00 0.000E+00
REV/ 1.070E+16 -1.14 1.580E+04 /
C6H111-3+CH3O2<=>C6H11O1-3+CH3O 9.640E+12 0.00 0.000E+00
REV/ 1.045E+18 -1.72 2.057E+04 /
C6H111-3+C2H5O2<=>C6H11O1-3+C2H5O 9.640E+12 0.00 0.000E+00
REV/ 6.844E+14 -0.80 1.841E+04 /
C6H111-6<=>C6H111-3 1.113E+12 0.00 3.170E+04
REV/ 3.076E+14 -0.25 4.755E+04 /
! HYDROPEROXIDES HEXENE C6H11O2H REACTIONS
C6H111-4+HO2=C6H111O2H-4 9.000E+12 0.000 0.0
C6H111-5+HO2=C6H111O2H-5 9.000E+12 0.000 0.0
C6H111-6+HO2=C6H111O2H-6 9.000E+12 0.000 0.0
C6H111O2H-4=>OH+C2H5CHO+C3H5-A 1.000E+16 0.000 39000.0
C6H111O2H-5=>OH+CH3CHO+C4H71-4 1.000E+16 0.000 39000.0
C6H111O2H-6=>OH+CH2O+C5H91-5 1.000E+16 0.000 39000.0
! RO2 = QOOH ISOMERIZATION
C6H111O2-3=C6H101OOH3-4 2.000E+11 0.000 2.645E+04
C6H111O2-3=C6H101OOH3-5 2.500E+10 0.000 2.045E+04
C6H111O2-3=C6H101OOH3-6 9.376E+09 0.000 2.195E+04
C6H111O2-4=C6H101OOH4-3 2.000E+11 0.000 2.445E+04 !! -2000
C6H111O2-4=C6H101OOH4-5 2.000E+11 0.000 2.645E+04
C6H111O2-4=C6H101OOH4-6 3.750E+10 0.000 2.400E+04
C6H111O2-5=C6H101OOH5-3 2.500E+10 0.000 1.845E+04 !! -2000
C6H111O2-5=C6H101OOH5-4 2.000E+11 0.000 2.645E+04
C6H111O2-5=C6H101OOH5-6 3.000E+11 0.000 2.900E+04
C6H111O2-6=C6H101OOH6-3 3.125E+09 0.000 1.665E+04 !! -2000
C6H111O2-6=C6H101OOH6-4 2.500E+10 0.000 2.045E+04
C6H111O2-6=C6H101OOH6-5 2.000E+11 0.000 2.645E+04
! RO2 = ALKENE+ HO2 REACTIONS
C6H111O2-3=>C6H101-3+HO2 10.040E+38 -8.11 4.05E+04
C6H111O2-4=>C6H101-3+HO2 2.040E+38 -8.11 3.85E+04
C6H111O2-5=>C6H101-4+HO2 10.040E+38 -8.11 4.05E+04 !
C6H111O2-6=>C6H101-5+HO2 10.040E+38 -8.11 4.05E+04 !
C6H111O2-5=>C6H101-5+HO2 10.080E+42 -9.41 4.15E+04
! QOOH = CYCLIC ETHER+ OH REACTIONS
C6H101OOH3-4=>ETES1+OH 6.000E+11 0.000 22000.0
C6H101OOH3-5=>MVOX+OH 7.500E+10 0.000 15250.0
C6H101OOH3-4=>VTHF+OH 9.375E+09 0.000 07000.0
C6H101OOH4-3=>EDHF+OH 9.375E+09 0.000 07000.0 !MM 9.375E+09
C6H101OOH4-3=>ETES1+OH 6.000E+11 0.000 22000.0 !MM 6.000E+11
C6H101OOH4-5=>ETES1+OH 6.000E+11 0.000 22000.0
C6H101OOH4-6=>ETES1+OH 7.500E+10 0.000 15250.0
C6H101OOH5-3=>MVOX+OH 7.500E+10 0.000 15250.0 !MM 7.500E+10
C6H101OOH5-4=>ETES1+OH 6.000E+11 0.000 22000.0
C6H101OOH5-6=>ETES1+OH 6.000E+11 0.000 22000.0
C6H101OOH6-3=>VTHF+OH 9.375E+09 0.000 07000.0 !MM
C6H101OOH6-4=>ETES1+OH 7.500E+10 0.000 15250.0
C6H101OOH6-5=>ETES1+OH 6.000E+11 0.000 22000.0
!C6H112O2-1=>EDHF+OH .200E+11 .000 19100.0 !!!DIFFERENT CLASS
C6H101OOH3-6=>C2H3COC3H7+OH .1000E+12 .000 16700.0 !!! KES1-A>C2H3COC3H7
! QOOH = ALKENE+ HO2 REACTIONS
HO2+C6H101-3<=>C6H101OOH3-4 4.85E+11 0.000 1.00E+04
HO2+C6H101-3<=>C6H101OOH4-3 4.85E+11 0.000 0.90E+04
HO2+C6H101-4<=>C6H101OOH4-5 3.40E+11 0.000 1.18E+04 !MM /2
HO2+C6H101-4<=>C6H101OOH5-4 3.40E+11 0.000 1.18E+04 !MM /2
HO2+C6H101-5<=>C6H101OOH5-6 1.00E+12 0.000 1.37E+04
HO2+C6H101-5<=>C6H101OOH6-5 1.00E+12 0.000 1.37E+04
! QOOH = ALKENE+ CARBONYL+ OH REACTIONS
C6H101OOH3-4=>CH3+AC3H5OOH+C2H2 3.000E+13 0.000 33500.0
C6H101OOH3-5=>OH+C3H6+C2H3CHO 3.000E+13 0.000 23000.0
C6H101OOH3-6=>HO2+C4H6+C2H4 3.000E+13 0.000 30000.0
C6H101OOH4-3=>C2H5+CH3O2H+C3H2 1.000E+13 0.000 35000.0
C6H101OOH4-5=>C3H5-A+AC3H5OOH 3.000E+13 0.000 23000.0
C6H101OOH4-6=>OH+C2H3COCH3+C2H4 3.000E+13 0.000 30000.0
C6H101OOH5-3=>OH+C4H6+CH3CHO 1.000E+13 0.000 35000.0
C6H101OOH5-4=>CH3+CH3O2H+2C2H2 3.000E+13 0.000 33500.0
C6H101OOH5-6=>C4H71-4+C2H3OOH 3.000E+13 0.000 30000.0
C6H101OOH6-3=>HO2+C4H6+C2H4 1.000E+13 0.000 35000.0
C6H101OOH6-4=>OH+C5H81-4+CH2O 3.000E+13 0.000 29500.0
C6H101OOH6-5=>C3H5-A+AC3H5OOH 3.000E+13 0.000 23000.0
! QOOH = ALKENE+ Q'OOH DECOMPOSITION REACTIONS
! QOOH+ O2 ADDITION
C6H101OOH3-4+O2=C6H101OOH3-4O2 7.540E+12 0.000 0.0
C6H101OOH3-5+O2=C6H101OOH3-5O2 7.540E+12 0.000 0.0
C6H101OOH3-6+O2=C6H101OOH3-6O2 4.520E+12 0.000 0.0
C6H101OOH4-3+O2=C6H101OOH4-3O2 .2000E+13 .000 .0
C6H101OOH4-5+O2=C6H101OOH4-5O2 7.540E+12 0.000 0.0
C6H101OOH4-6+O2=C6H101OOH4-6O2 4.520E+12 0.000 0.0
C6H101OOH5-3+O2=C6H101OOH5-3O2 .2000E+13 .000 .0
C6H101OOH5-4+O2=C6H101OOH5-4O2 7.540E+12 0.000 0.0
C6H101OOH5-6+O2=C6H101OOH5-6O2 4.520E+12 0.000 0.0
C6H101OOH6-3+O2=C6H101OOH6-3O2 .2000E+13 .000 .0
C6H101OOH6-4+O2=C6H101OOH6-4O2 7.540E+12 0.000 0.0
C6H101OOH6-5+O2=C6H101OOH6-5O2 7.540E+12 0.000 0.0
! KETOHYDROPEROXIDES FORMATION
C6H101OOH3-4O2=>NC6D1KET34+OH 1.000E+11 0.000 2.145E+04 ! -2000
C6H101OOH3-5O2=>NC6D1KET35+OH 1.250E+10 0.000 1.545E+04 ! -2000
C6H101OOH3-6O2=>NC6D1KET36+OH 1.563E+09 0.000 1.365E+04 ! -2000
C6H101OOH4-3O2=>NC6D1KET43+OH 1.00E+11 0.000 2.345E+04
C6H101OOH4-5O2=>NC6D1KET45+OH 1.00E+11 0.000 2.345E+04
C6H101OOH4-6O2=>NC6D1KET46+OH 1.25E+10 0.000 1.745E+04
C6H101OOH5-3O2=>NC6D1KET53+OH 1.25E+10 0.000 1.745E+04
C6H101OOH5-4O2=>NC6D1KET54+OH 1.00E+11 0.000 2.345E+04
C6H101OOH5-6O2=>NC6D1KET56+OH 1.00E+11 0.000 2.345E+04
C6H101OOH6-3O2=>NC6D1KET63+OH 3.12E+09 0.000 2.215E+04
C6H101OOH6-4O2=>NC6D1KET64+OH 2.50E+10 0.000 2.100E+04
C6H101OOH6-5O2=>NC6D1KET65+OH 2.00E+11 0.000 2.615E+04
! KETOHYDROPEROXIDES DECOMPOSITION
NC6D1KET34=>OH+C2H3+CO+C2H5CHO 1.000E+16 0.000 39000.0
NC6D1KET35=>OH+CH2CHO+C2H3COCH3 5.000E+15 0.000 39000.0
NC6D1KET35=>OH+CH3+CO+C2H3COCH3 5.000E+15 0.000 39000.0
NC6D1KET36=>OH+C2H3+CO+CH2O+C2H4 1.000E+16 0.000 39000.0
NC6D1KET43=>OH+C3H5O+C2H3CHO 1.000E+16 0.000 39000.0
NC6D1KET45=>OH+C2H3+CH3CHO+CH2CO 1.000E+16 0.000 39000.0
NC6D1KET46=>OH+C3H5-A+CO+CH3CHO 1.000E+16 0.000 39000.0
NC6D1KET53=>OH+C2H5CO+C2H3CHO 1.000E+16 0.000 39000.0
NC6D1KET54=>OH+C3H5-A+CO+CH3CHO 1.000E+16 0.000 39000.0
NC6D1KET56=>OH+C3H5-A+CH2CO+CH2O 1.000E+16 0.000 39000.0
NC6D1KET63=>OH+C2H3CHO+HCO+C2H4 1.000E+16 0.000 39000.0
NC6D1KET64=>OH+C3H5-A+CH3CHO+CO 5.000E+15 0.000 39000.0
NC6D1KET64=>OH+CH2CHO+AC3H5CHO 5.000E+15 0.000 39000.0
NC6D1KET65=>OH+HCO+CH2CO+C3H6 1.000E+16 0.000 39000.0
! CYCLIC ETHERS REACTIONS
O2+ETES1=>HO2+C2H3COCH3+C2H3 2.045E+07 2.000 40722.5
H+ETES1=>H2+C2H3COCH3+C2H3 2.574E+07 2.000 3950.6
OH+ETES1=>H2O+C2H3COCH3+C2H3 4.793E+06 2.000 -2259.8
O+ETES1=>OH+C2H3COCH3+C2H3 1.624E+07 2.000 2579.5
HO2+ETES1=>H2O2+C2H3COCH3+C2H3 6.465E+06 2.000 11887.7
HCO+ETES1=>CH2O+C2H3COCH3+C2H3 1.516E+06 2.000 12360.4
CH3+ETES1=>CH4+C2H3COCH3+C2H3 4.684E+05 2.000 4871.3
C2H5+ETES1=>C2H6+C2H3COCH3+C2H3 2.758E+05 2.000 7658.1
CH3O+ETES1=>CH3OH+C2H3COCH3+C2H3 5.136E+05 2.000 1583.6
CH3O2+ETES1=>CH3O2H+C2H3COCH3+C2H3 9.133E+05 2.000 12360.4
O2+MVOX=>HO2+C2H3COCH3+C2H3 2.045E+07 2.000 40722.5
H+MVOX=>H2+C2H3COCH3+C2H3 2.574E+07 2.000 3950.6
OH+MVOX=>H2O+C2H3COCH3+C2H3 4.793E+06 2.000 -2259.8
O+MVOX=>OH+C2H3COCH3+C2H3 1.624E+07 2.000 2579.5
HO2+MVOX=>H2O2+C2H3COCH3+C2H3 6.465E+06 2.000 11887.7
HCO+MVOX=>CH2O+C2H3COCH3+C2H3 1.516E+06 2.000 12360.4
CH3+MVOX=>CH4+C2H3COCH3+C2H3 4.684E+05 2.000 4871.3
C2H5+MVOX=>C2H6+C2H3COCH3+C2H3 2.758E+05 2.000 7658.1
CH3O2+MVOX=>CH3O2H+C2H3COCH3+C2H3 9.133E+05 2.000 12360.4
C2H3+MVOX=>C2H4+C2H3COCH3+C2H3 .8139E+06 2.0 4871.29
CH3O+MVOX=>CH3OH+C2H3COCH3+C2H3 5.136E+05 2.000 1583.6
O2+VTHF=>HO2+C2H3COCH3+C2H3 2.045E+07 2.000 40722.5
H+VTHF=>H2+C2H3COCH3+C2H3 2.574E+07 2.000 3950.6
OH+VTHF=>H2O+C2H3COCH3+C2H3 4.793E+06 2.000 -2259.8
O+VTHF=>OH+C2H3COCH3+C2H3 1.624E+07 2.000 2579.5
HO2+VTHF=>H2O2+C2H3COCH3+C2H3 6.465E+06 2.000 11887.7
HCO+VTHF=>CH2O+C2H3COCH3+C2H3 1.516E+06 2.000 12360.4
CH3+VTHF=>CH4+C2H3COCH3+C2H3 4.684E+05 2.000 4871.3
C2H5+VTHF=>C2H6+C2H3COCH3+C2H3 2.758E+05 2.000 7658.1
CH3O+VTHF=>CH3OH+C2H3COCH3+C2H3 5.136E+05 2.000 1583.6
CH3O2+VTHF=>CH3O2H+C2H3COCH3+C2H3 9.133E+05 2.000 12360.4
C2H3+VTHF=>C2H4+C2H3COCH3+C2H3 .8139E+06 2.0 4871.29
O2+EDHF=>HO2+C2H3COCH3+C2H3 2.045E+07 2.000 40722.5
H+EDHF=>H2+C2H3COCH3+C2H3 2.574E+07 2.000 3950.6
OH+EDHF=>H2O+C2H3COCH3+C2H3 4.793E+06 2.000 -2259.8
O+EDHF=>OH+C2H3COCH3+C2H3 1.624E+07 2.000 2579.5
HO2+EDHF=>H2O2+C2H3COCH3+C2H3 6.465E+06 2.000 11887.7
HCO+EDHF=>CH2O+C2H3COCH3+C2H3 1.516E+06 2.000 12360.4
CH3+EDHF=>CH4+C2H3COCH3+C2H3 4.684E+05 2.000 4871.3
C2H5+EDHF=>C2H6+C2H3COCH3+C2H3 2.758E+05 2.000 7658.1
C2H3+EDHF=>C2H4+C2H3COCH3+C2H3 .8139E+06 2.0 4871.29
CH3O2+EDHF=>CH3O2H+C2H3COCH3+C2H3 9.133E+05 2.000 12360.4
CH3O+EDHF=>CH3OH+C2H3COCH3+C2H3 5.136E+05 2.000 1583.6
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 2-HEXENE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! INITIATION REACTIONS
C6H12-2<=>C2H5+C4H71-3 1.000E+16 0.00 7.100E+04
REV/ 1.000E+13 0.00 0.000E+00 /
C5H92-5+CH3<=>C6H12-2 1.000E+13 0.00 0.000E+00
NC3H7+C3H5-T<=>C6H12-2 1.000E+13 0.00 0.000E+00
C6H111-3+H<=>C6H12-2 1.000E+14 0.00 0.000E+00
C6H112-4+H<=>C6H12-2 1.000E+14 0.00 0.000E+00
C6H12-2+O2<=>C6H111-3+HO2 5.500E+12 0.00 3.990E+04
C6H12-2+O2<=>C6H112-4+HO2 2.200E+12 0.00 3.722E+04
C6H12-2+O2<=>C6H112-5+HO2 2.000E+13 0.00 4.964E+04
C6H12-2+O2<=>C6H112-6+HO2 3.000E+13 0.00 5.229E+04
! OH OR O INDUCED DECOMPISTION
C6H12-2+OH<=>PC4H9+CH3CHO 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12-2+O<=>PC4H9+CH3CO 1.000E+11 0.00 -1.050E+03
REV/ 0.000E+00 0.00 0.000E+00 /
! H-ABSTRACTION REACTION
C6H12-2+O<=>C6H111-3+OH 4.410E+05 2.42 3.150E+03
C6H12-2+O<=>C6H112-4+OH 6.600E+05 2.43 1.210E+03
C6H12-2+O<=>C6H112-5+OH 5.510E+05 2.45 2.830E+03
C6H12-2+O<=>C6H112-6+OH 9.800E+05 2.43 4.750E+03
C6H12-2+H<=>C6H111-3+H2 1.730E+05 2.50 2.492E+03
REV/ 4.563E+06 2.06 1.974E+04 /
C6H12-2+H<=>C6H112-4+H2 3.376E+05 2.36 2.070E+02
REV/ 4.384E+06 2.10 2.033E+04 /
C6H12-2+H<=>C6H112-5+H2 1.300E+06 2.40 4.471E+03
REV/ 3.921E+03 2.74 1.125E+04 /
C6H12-2+H<=>C6H112-6+H2 6.651E+05 2.54 6.756E+03
REV/ 3.122E+04 2.53 1.103E+04 /
C6H12-2+OH<=>C6H111-3+H2O 3.120E+06 2.00 -2.980E+02
REV/ 3.563E+08 1.56 3.211E+04 /
C6H12-2+OH<=>C6H112-4+H2O 2.764E+04 2.64 -1.919E+03
REV/ 1.554E+06 2.38 3.336E+04 /
C6H12-2+OH<=>C6H112-5+H2O 4.670E+05 1.61 -3.500E+01
REV/ 6.099E+03 1.95 2.190E+04 /
C6H12-2+OH<=>C6H112-6+H2O 5.270E+09 0.97 1.586E+03
REV/ 1.071E+09 0.96 2.101E+04 /
C6H12-2+CH3<=>C6H111-3+CH4 2.210E+00 3.50 5.675E+03
REV/ 1.523E+03 3.06 2.341E+04 /
C6H12-2+CH3<=>C6H112-4+CH4 3.690E+00 3.31 4.002E+03
REV/ 1.252E+03 3.05 2.460E+04 /
C6H12-2+CH3<=>C6H112-5+CH4 1.510E+00 3.46 5.481E+03
REV/ 1.190E-01 3.80 1.274E+04 /
C6H12-2+CH3<=>C6H112-6+CH4 4.521E-01 3.65 7.154E+03
REV/ 5.543E-01 3.64 1.190E+04 /
C6H12-2+HO2<=>C6H111-3+H2O2 9.639E+03 2.60 1.391E+04
REV/ 6.534E+06 1.84 1.485E+04 /
C6H12-2+HO2<=>C6H112-4+H2O2 4.820E+03 2.55 1.053E+04
REV/ 1.609E+06 1.96 1.434E+04 /
C6H12-2+HO2<=>C6H112-5+H2O2 9.640E+03 2.60 1.391E+04
REV/ 7.473E+02 2.61 4.382E+03 /
C6H12-2+HO2<=>C6H112-6+H2O2 2.380E+04 2.55 1.649E+04
REV/ 2.871E+04 2.22 4.456E+03 /
C6H12-2+CH3O2<=>C6H111-3+CH3O2H 9.639E+03 2.60 1.391E+04
REV/ 1.361E+07 1.66 1.183E+04 /
C6H12-2+CH3O2<=>C6H112-4+CH3O2H 4.820E+03 2.55 1.053E+04
REV/ 3.350E+06 1.79 1.132E+04 /
C6H12-2+CH3O2<=>C6H112-5+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 1.556E+03 2.44 1.362E+03 /
C6H12-2+CH3O2<=>C6H112-6+CH3O2H 2.380E+04 2.55 1.649E+04
REV/ 5.978E+04 2.04 1.436E+03 /
C6H12-2+CH3O<=>C6H111-3+CH3OH 9.000E+01 2.95 1.199E+04
REV/ 1.144E+03 2.54 2.751E+04 /
C6H12-2+CH3O<=>C6H112-4+CH3OH 4.000E+01 2.90 8.609E+03
REV/ 2.504E+02 2.66 2.700E+04 /
C6H12-2+CH3O<=>C6H112-5+CH3OH 1.450E+11 0.00 4.571E+03
REV/ 2.109E+08 0.37 9.621E+03 /
C6H12-2+CH3O<=>C6H112-6+CH3OH 2.170E+11 0.00 6.458E+03
REV/ 4.910E+09 0.02 8.998E+03 /
! WADDINGTON MECHANISM
C6H12OH-2<=>C6H12-2+OH 1.065E+16 -1.00 2.933E+04
REV/ 1.000E+12 0.00 -1.042E+03 /
O2C6H12OH-2<=>C6H12OH-2+O2 3.816E+21 -2.02 3.783E+04
REV/ 2.000E+12 0.00 0.000E+00 /
O2C6H12OH-2<=>NC3H7CHO+CH3CHO+OH 2.500E+10 0.00 1.886E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OH-2=>NC3H7CHO+C2H5 1.500E+13 .000 3.000E+04
C6H12OH-2=>NC4H9CHO+CH3 1.500E+13 .000 3.000E+04
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXENYL RADICALS C6H11 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+C5H81-3=C6H112-4 6.000E+10 0.000 7500.0 !MM 1988PER/RIC621
C3H5-T+C3H6=C6H112-5 6.300E+11 0.000 3100.0
C4H71-3+C2H4=C6H112-6 4.000E+11 0.000 13050.0 !MM 2004S-E/REY426-444
C6H112-6<=>C6H112-4 3.80E+10 0.670 2.840E+04
C6H112-6<=>C6H112-5 3.56E+10 0.880 3.730E+04
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXENOXY C6H11O REACTIONS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C6H11O2-4<=>SC3H5CHO+C2H5 5.449E+19 -1.92 1.076E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C6H11O2-4<=>C2H5CHO+C3H5-S 2.346E+22 -2.58 2.931E+04
REV/ 1.000E+11 0.00 9.600E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LOW-TEMPERATURE C5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
C6H112-4+O2=C6H113O2-2 2.000E+12 0.000 0.0
C6H112-4+O2=C6H112O2-4 2.000E+12 0.000 0.0
C6H112-5+O2=C6H112O2-5 7.540E+12 0.000 0.0
C6H112-6+O2=C6H112O2-6 4.520E+12 0.000 0.0
! HEXENOXY C6H11O RADIXALS FORMATION
C6H112-4+HO2<=>C6H11O2-4+OH 9.640E+12 0.00 0.000E+00
REV/ 9.704E+15 -1.13 1.579E+04 /
C6H112-4+CH3O2<=>C6H11O2-4+CH3O 9.640E+12 0.00 0.000E+00
REV/ 9.478E+17 -1.71 2.056E+04 /
C6H112-4+C2H5O2<=>C6H11O2-4+C2H5O 9.640E+12 0.00 0.000E+00
REV/ 6.204E+14 -0.78 1.840E+04 /
! HYDROPEROXIDES HEXENE C6H11O2H REACTIONS
C6H112-5+HO2=C6H112O2H-5 9.000E+12 0.000 0.0
C6H112-6+HO2=C6H112O2H-6 9.000E+12 0.000 0.0
C6H112-4+HO2=C6H113O2H-2 .4000E+13 .000 .0
C6H112-4+HO2=C6H112O2H-4 .4000E+13 .000 .0
! RO2 = QOOH ISOMERIZATION
C6H112O2-4=C6H102OOH4-5 2.00E+11 0.000 2.645E+04
C6H112O2-4=C6H102OOH4-6 3.75E+10 0.000 2.400E+04
C6H112O2-5=C6H102OOH5-4 2.00E+11 0.000 2.445E+04 !! -2000
C6H112O2-5=C6H102OOH5-6 3.00E+11 0.000 2.900E+04
C6H112O2-6=C6H102OOH6-4 2.500E+10 0.000 1.845E+04 !! -2000
C6H112O2-6=C6H102OOH6-5 2.00E+11 0.000 2.645E+04
! RO2 = ALKENE + HO2 REACTIONS
C6H112O2-4=>C6H101-3+HO2 5.040E+38 -8.11 4.05E+04 !
C6H112O2-5=>C6H102-4+HO2 1.040E+38 -8.11 3.75E+04
C6H112O2-6=>C6H101-4+HO2 5.040E+38 -8.11 4.05E+04 !
C6H112O2H-4=>OH+C2H3COCH3+C2H5 1.000E+16 0.000 39000.0
C6H112O2H-5=>OH+CH3CHO+C4H71-3 1.000E+16 0.000 39000.0
C6H112O2H-6=>OH+CH2O+C5H91-5 1.000E+16 0.000 39000.0
! QOOH = CYCLIC ETHER + OH REACTIONS
C6H102OOH4-5=>ETES1+OH 6.000E+11 0.000 22000.0
C6H102OOH4-6=>ETES1+OH 7.500E+10 0.000 15250.0
C6H102OOH5-4=>ETES1+OH 6.000E+11 0.000 22000.0 !MM
C6H102OOH5-6=>ETES1+OH 6.000E+11 0.000 22000.0
C6H102OOH6-4=>ETES1+OH 7.500E+10 0.000 15250.0 !MM
C6H102OOH6-5=>ETES1+OH 6.000E+11 0.000 22000.0
!C6H112O2-1=>EDHF+OH .200E+11 .000 19100.0 !!!DIFFERENT CLASS
C6H112O2-1=>C2H3COC3H7+OH .4000E+13 .000 38000.0 !!! KES1-A>C2H3COC3H7 -CTU-LLY C5H9CHO...
C6H111O2-3=>C2H3COC3H7+OH .4000E+13 .000 38000.0 !!! KES1-A>C2H3COC3H7
! QOOH = ALKENE + HO2 REACTIONS
HO2+C6H102-4<=>C6H102OOH4-5 3.80E+11 0.000 8.80E+03
HO2+C6H102-4<=>C6H102OOH5-4 3.80E+11 0.000 7.80E+03
HO2+C6H101-4<=>C6H102OOH5-6 1.00E+12 0.000 1.37E+04
HO2+C6H101-4<=>C6H102OOH6-5 1.00E+12 0.000 1.37E+04
! QOOH = ALKENE + CARBONYL + OH REACTIONS
C6H102OOH4-6=>OH+C2H3COCH3+C2H4 3.000E+13 0.000 22000.0
C6H102OOH5-6=>C4H71-3+CH2CHO+OH 3.000E+13 0.000 22000.0
C6H102OOH6-4=>OH+C5H81-3+CH2O 1.000E+13 0.000 35000.0
C6H102OOH6-5=>C3H5-T+AC3H5OOH 3.000E+13 0.000 39000.0
! QOOH = ALKENE + Q'OOH DECOMPOSITION REACTIONS
! QOOH + O2 ADDITION
C6H102OOH4-5+O2=C6H102OOH4-5O2 7.540E+12 0.000 0.0
C6H102OOH4-6+O2=C6H102OOH4-6O2 4.520E+12 0.000 0.0
C6H102OOH5-4+O2=C6H102OOH5-4O2 1.000E+12 0.000 0.0
C6H102OOH5-6+O2=C6H102OOH5-6O2 4.520E+12 0.000 0.0
C6H102OOH6-4+O2=C6H102OOH6-4O2 1.000E+12 0.000 0.0
C6H102OOH6-5+O2=C6H102OOH6-5O2 7.540E+12 0.000 0.0
! KETOHYDROPEROXIDES FORMATION
C6H102OOH4-5O2=>NC6D2KET45+OH 1.000E+11 0.000 2.145E+04 ! -2000
C6H102OOH4-6O2=>NC6D2KET46+OH 1.250E+10 0.000 1.545E+04 ! -2000
C6H102OOH5-4O2=>NC6D2KET54+OH 1.00E+11 0.000 2.345E+04
C6H102OOH5-6O2=>NC6D2KET56+OH 1.00E+11 0.000 2.345E+04
C6H102OOH6-4O2=>NC6D2KET64+OH 2.50E+10 0.000 2.100E+04
C6H102OOH6-5O2=>NC6D2KET65+OH 2.00E+11 0.000 2.600E+04
! KETOHYDROPEROXIDES DECOMPOSITION
NC6D2KET45=>OH+C3H5-T+CO+CH3CHO 1.000E+16 0.000 39000.0
NC6D2KET46=>OH+C3H5-T+CH2CO+CH2O 1.000E+16 0.000 39000.0
NC6D2KET54=>OH+CH2CHO+C2H3COCH3 1.000E+16 0.000 39000.0
NC6D2KET56=>OH+C3H5-T+CH2O+CH2CO 1.000E+16 0.000 39000.0
NC6D2KET64=>OH+CH2CHO+C2H3COCH3 1.000E+16 0.000 39000.0
NC6D2KET65=>OH+C4H71-3+CO+CH2O 1.000E+16 0.000 39000.0
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 3-HEXENE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! INITIATION REACTIONS
C6H12-3<=>CH3+C5H91-3 1.000E+16 0.00 7.100E+04
REV/ 1.000E+13 0.00 0.000E+00 /
C4H71-1+C2H5<=>C6H12-3 1.000E+13 0.00 0.000E+00
C6H112-4+H<=>C6H12-3 1.000E+14 0.00 0.000E+00
C6H12-3+O2<=>C6H112-4+HO2 4.400E+12 0.00 3.722E+04
C6H12-3+O2<=>C6H113-1+HO2 6.000E+13 0.00 5.229E+04
! OH OR O INDUCED DECOMPISTION
C6H12-3+OH<=>PC4H9+CH3CHO 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12-3+O<=>NC3H7+C2H5CO 1.000E+11 0.00 -1.050E+03
! H-ABSTRACTION REACTION
C6H12-3+O<=>C6H112-4+OH 1.320E+06 2.43 1.210E+03
C6H12-3+O<=>C6H113-1+OH 1.960E+06 2.43 4.750E+03
C6H12-3+H<=>C6H113-1+H2 1.330E+06 2.54 6.756E+03
REV/ 3.078E+04 2.54 1.103E+04 /
C6H12-3+H<=>C6H112-4+H2 6.752E+05 2.36 2.070E+02
REV/ 3.215E+06 2.17 2.042E+04 /
C6H12-3+OH<=>C6H113-1+H2O 1.054E+10 0.97 1.586E+03
REV/ 1.056E+09 0.97 2.101E+04 /
C6H12-3+OH<=>C6H112-4+H2O 5.528E+04 2.64 -1.919E+03
REV/ 1.140E+06 2.45 3.345E+04 /
C6H12-3+CH3<=>C6H113-1+CH4 9.042E-01 3.65 7.154E+03
REV/ 5.467E-01 3.65 1.190E+04 /
C6H12-3+CH3<=>C6H112-4+CH4 7.380E+00 3.31 4.002E+03
REV/ 9.179E+02 3.12 2.469E+04 /
C6H12-3+HO2<=>C6H113-1+H2O2 4.760E+04 2.55 1.649E+04
REV/ 2.832E+04 2.22 4.456E+03 /
C6H12-3+HO2<=>C6H112-4+H2O2 9.640E+03 2.55 1.053E+04
REV/ 1.180E+06 2.03 1.443E+04 /
C6H12-3+CH3O2<=>C6H113-1+CH3O2H 4.760E+04 2.55 1.649E+04
REV/ 5.896E+04 2.04 1.436E+03 /
C6H12-3+CH3O2<=>C6H112-4+CH3O2H 9.640E+03 2.55 1.053E+04
REV/ 2.456E+06 1.85 1.141E+04 /
C6H12-3+CH3O<=>C6H113-1+CH3OH 4.340E+11 0.00 6.458E+03
REV/ 4.843E+09 0.02 8.998E+03 /
C6H12-3+CH3O<=>C6H112-4+CH3OH 8.000E+01 2.90 8.609E+03
REV/ 1.836E+02 2.73 2.709E+04 /
! WADDINGTON MECHANISM
C6H12OH-3<=>C6H12-3+OH 3.903E+15 -0.93 2.942E+04
REV/ 1.000E+12 0.00 -1.042E+03 /
O2C6H12OH-3<=>C6H12OH-3+O2 3.816E+21 -2.02 3.783E+04
REV/ 2.000E+12 0.00 0.000E+00 /
O2C6H12OH-3<=>OH+C2H5CHO+C2H5CHO 2.500E+10 0.00 1.886E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12OH-3=>NC3H7CHO+C2H5 3.000E+13 .000 3.000E+04
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXENYL RADICALS C6H11 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H71-1+C2H4=C6H113-1 6.300E+11 0.000 3100.0
C6H113-1<=>C6H112-4 3.56E+10 0.880 2.960E+04
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEPTOXY RADICALS REACTIONS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LOW-TEMPERATURE C5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
C6H113-1+O2=C6H113O2-1 4.520E+12 0.000 0.0
! HYDROPEROXIDES HEXENE C6H11O2H REACTIONS
C6H113-1+HO2=C6H113O2H-1 9.000E+12 0.000 0.0
! RO2 = QOOH ISOMERIZATION
C6H113O2-1=C6H103OOH1-2 2.000E+11 0.000 2.445E+04 !! -2000
C6H113O2-2=C6H103OOH2-1 3.00E+11 0.000 2.900E+04
C6H113O2H-2=>OH+CH3CHO+C4H71-4 1.000E+16 0.000 39000.0
C6H113O2H-1=>OH+CH2O+C5H91-3 1.000E+16 0.000 39000.0
! RO2 = ALKENE + HO2 REACTIONS
C6H113O2-2=>C6H101-3+HO2 5.080E+42 -9.41 4.15E+04
C6H113O2-1=>C6H101-3+HO2 1.040E+38 -8.11 3.75E+04
! QOOH = CYCLIC ETHER + OH REACTIONS
C6H103OOH2-1=>ETES1+OH 6.000E+11 0.000 22000.0
C6H103OOH1-2=>ETES1+OH 6.000E+11 0.000 22000.0 !MM
!C6H112O2-1=>EDHF+OH .200E+11 .000 19100.0 !!!DIFFERENT CLASS
! QOOH = ALKENE + HO2 REACTIONS
HO2+C6H101-3<=>C6H103OOH2-1 4.85E+11 0.000 1.00E+04
HO2+C6H101-3<=>C6H103OOH1-2 4.85E+11 0.000 0.90E+04
! QOOH = ALKENE + CARBONYL + OH REACTIONS
C6H103OOH2-1=>C4H71-4+CH2CHO+OH 3.000E+13 0.000 39000.0
! QOOH = ALKENE + Q'OOH DECOMPOSITION REACTIONS
! QOOH + O2 ADDITION
C6H103OOH2-1+O2=C6H103OOH2-1O2 4.520E+12 0.000 0.0
C6H103OOH1-2+O2=C6H103OOH1-2O2 1.000E+12 0.000 0.0
! KETOHYDROPEROXIDES FORMATION
C6H103OOH2-1O2=>NC6D3KET21+OH 1.000E+11 0.000 2.145E+04 ! -2000
C6H103OOH1-2O2=>NC6D3KET12+OH 2.00E+11 0.000 2.600E+04
! KETOHYDROPEROXIDES DECOMPOSITION
NC6D3KET21=>OH+C4H71-4+CO+CH2O 1.000E+16 0.000 39000.0
NC6D3KET12=>OH+HCO+C4H7CHO1-4 1.000E+16 0.000 39000.0 !! C4H7CHO1-4 NOT ACTUAL PRODUCT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXADIENES REACTIONS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C6H101-3+H<=>C6H111-3 2.50E+11 0.50 2620
C6H101-3+H<=>C6H111-4 2.50E+11 0.50 2620
C6H101-3+H<=>C6H113-1 4.25E+11 0.50 1230
C6H101-3+H<=>C6H112-4 2.50E+11 0.50 2620
C6H101-4+H<=>C6H111-4 2.50E+11 0.50 2620
C6H101-4+H<=>C6H111-5 2.50E+11 0.50 2620
C6H101-4+H<=>C6H112-5 4.25E+11 0.50 1230
C6H101-4+H<=>C6H112-6 2.50E+11 0.50 2620
C6H101-5+H<=>C6H111-5 4.25E+11 0.50 1230
C6H101-5+H<=>C6H111-6 2.50E+11 0.50 2620
C6H101-3+O=>C5H91-3+HCO 2.000E+11 0.00 -1.050E+03
C6H101-4+O=>C5H92-5+HCO 2.000E+11 0.00 -1.050E+03
C6H101-5+O=>C5H91-5+HCO 2.000E+11 0.00 -1.050E+03
C6H101-3+OH=>C5H91-3+CH2O 1.000E+12 0.000 0.000E+00
C6H101-4+OH=>C5H92-5+CH2O 1.000E+12 0.000 0.000E+00
C6H101-5+OH=>C5H91-5+CH2O 1.000E+12 0.000 0.000E+00
C6H101-3+OH=>C2H3+C4H6+H2O 2.764E+04 2.64 -1.919E+03
C6H101-4+OH=>C2H3+C4H6+H2O 2.764E+04 2.64 -1.919E+03
C6H101-5+OH=>C2H3+C4H6+H2O 2.764E+04 2.64 -1.919E+03
C6H101-3+HO2=>C2H3+C4H6+H2O2 4.820E+03 2.55 1.053E+04
C6H101-4+HO2=>C2H3+C4H6+H2O2 4.820E+03 2.55 1.053E+04
C6H101-5+HO2=>C2H3+C4H6+H2O2 4.820E+03 2.55 1.053E+04
C6H101-3+H=>C2H3+C4H6+H2 3.376E+05 2.36 2.070E+02
C6H101-4+H=>C2H3+C4H6+H2 3.376E+05 2.36 2.070E+02
C6H101-5+H=>C2H3+C4H6+H2 3.376E+05 2.36 2.070E+02
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! N-HEPTANE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! INITIATION REACTIONS
NC7H16<=>H+C7H15-1 2.680E+88 -21.17 1.428E+05
REV/ 7.264E+84 -20.81 4.156E+04 /
NC7H16<=>H+C7H15-2 1.300E+88 -21.01 1.395E+05
REV/ 2.263E+83 -20.31 4.083E+04 /
NC7H16<=>H+C7H15-3 1.300E+88 -21.01 1.395E+05
REV/ 2.263E+83 -20.31 4.083E+04 /
NC7H16<=>H+C7H15-4 6.500E+87 -21.01 1.395E+05
REV/ 2.255E+83 -20.31 4.083E+04 /
NC7H16(+M)<=>C6H13-1+CH3(+M) 4.325E+24 -2.12 8.990E+04
!REV/ 4.630E+14 -0.32 5.000E+00 /
LOW / 4.9630E+42 -7.7800E+00 4.2800E+04 /
TROE / 8.9200E-01 1.0000E+10 2.2280E+00 1.7980E+09 / !Troe Fall-off reaction
NC7H16(+M)<=>C5H11-1+C2H5(+M) 6.818E+26 -2.70 8.891E+04
!REV/ 3.260E+15 -0.68 0.000E+00 /
LOW / 3.7530E+48 -9.4600E+00 4.1310E+04 /
TROE / 9.0000E-02 3.6556E+00 1.0000E+10 9.3300E+09 / !Troe Fall-off reaction
NC7H16(+M)<=>PC4H9+NC3H7(+M) 1.362E+26 -2.53 8.876E+04
!REV/ 3.100E+14 -0.35 0.000E+00 /
LOW / 6.5090E+48 -9.5700E+00 4.1290E+04 /
TROE / 9.1100E-01 1.0000E+10 2.2382E+01 5.0000E+09 / !Troe Fall-off reaction
NC7H16+O2<=>C7H15-1+HO2 4.200E+13 0.00 5.280E+04
REV/ 2.386E+10 0.28 4.530E+02 /
NC7H16+O2<=>C7H15-2+HO2 2.800E+13 0.00 5.015E+04
REV/ 1.000E+09 0.63 3.090E+02 /
NC7H16+O2<=>C7H15-3+HO2 2.800E+13 0.00 5.015E+04
REV/ 1.000E+09 0.63 3.090E+02 /
NC7H16+O2<=>C7H15-4+HO2 1.400E+13 0.00 5.015E+04
REV/ 9.941E+08 0.63 3.090E+02 /
! H-ABSTRACTION REACTION
NC7H16+H<=>C7H15-1+H2 1.880E+05 2.75 6.280E+03
REV/ 2.037E+01 3.38 8.618E+03 /
NC7H16+H<=>C7H15-2+H2 2.600E+06 2.40 4.471E+03
REV/ 1.807E+01 3.38 9.318E+03 /
NC7H16+H<=>C7H15-3+H2 2.600E+06 2.40 4.471E+03
REV/ 1.807E+01 3.38 9.318E+03 /
NC7H16+H<=>C7H15-4+H2 1.300E+06 2.40 4.471E+03
REV/ 1.800E+01 3.38 9.318E+03 /
NC7H16+O<=>C7H15-1+OH 1.930E+05 2.68 3.716E+03
REV/ 1.085E+01 3.29 4.642E+03 /
NC7H16+O<=>C7H15-2+OH 9.540E+04 2.71 2.106E+03
REV/ 3.481E-01 3.67 5.541E+03 /
NC7H16+O<=>C7H15-3+OH 9.540E+04 2.71 2.106E+03
REV/ 3.481E-01 3.67 5.541E+03 /
NC7H16+O<=>C7H15-4+OH 4.770E+04 2.71 2.106E+03
REV/ 3.468E-01 3.67 5.541E+03 /
NC7H16+OH<=>C7H15-1+H2O 2.570E+07 1.80 9.540E+02
REV/ 2.952E+04 2.33 1.818E+04 /
NC7H16+OH<=>C7H15-2+H2O 4.900E+06 2.00 -5.960E+02
REV/ 3.624E+02 2.87 1.914E+04 /
NC7H16+OH<=>C7H15-3+H2O 4.900E+06 2.00 -5.960E+02
REV/ 3.624E+02 2.87 1.914E+04 /
NC7H16+OH<=>C7H15-4+H2O 2.450E+06 2.00 -5.960E+02
REV/ 3.610E+02 2.87 1.914E+04 /
NC7H16+HO2<=>C7H15-1+H2O2 4.080E+01 3.59 1.716E+04
REV/ 2.557E+00 3.53 3.498E+03 /
NC7H16+HO2<=>C7H15-2+H2O2 1.264E+02 3.37 1.372E+04
REV/ 4.982E-01 3.66 2.562E+03 /
NC7H16+HO2<=>C7H15-3+H2O2 1.264E+02 3.37 1.372E+04
REV/ 4.982E-01 3.66 2.562E+03 /
NC7H16+HO2<=>C7H15-4+H2O2 6.320E+01 3.37 1.372E+04
REV/ 4.952E-01 3.66 2.562E+03 /
NC7H16+CH3<=>C7H15-1+CH4 9.040E-01 3.65 7.154E+03
REV/ 8.935E-02 3.84 1.103E+04 /
NC7H16+CH3<=>C7H15-2+CH4 5.410E+04 2.26 7.287E+03
REV/ 3.432E+02 2.79 1.367E+04 /
NC7H16+CH3<=>C7H15-3+CH4 5.410E+04 2.26 7.287E+03
REV/ 3.432E+02 2.79 1.367E+04 /
NC7H16+CH3<=>C7H15-4+CH4 2.705E+04 2.26 7.287E+03
REV/ 3.419E+02 2.79 1.367E+04 /
NC7H16+C2H5<=>C7H15-1+C2H6 1.000E+11 0.00 1.340E+04
REV/ 3.200E+11 0.00 1.230E+04 /
NC7H16+C2H5<=>C7H15-2+C2H6 1.000E+11 0.00 1.040E+04
REV/ 1.000E+11 0.00 1.290E+04 /
NC7H16+C2H5<=>C7H15-3+C2H6 1.000E+11 0.00 1.040E+04
REV/ 1.000E+11 0.00 1.290E+04 /
NC7H16+C2H5<=>C7H15-4+C2H6 5.000E+10 0.00 1.040E+04
REV/ 1.000E+11 0.00 1.290E+04 /
NC7H16+CH3O<=>C7H15-1+CH3OH 3.160E+11 0.00 7.000E+03
REV/ 1.200E+10 0.00 9.200E+03 /
NC7H16+CH3O<=>C7H15-2+CH3OH 2.190E+11 0.00 5.000E+03
REV/ 8.900E+09 0.00 7.200E+03 /
NC7H16+CH3O<=>C7H15-3+CH3OH 2.190E+11 0.00 5.000E+03
REV/ 8.900E+09 0.00 7.200E+03 /
NC7H16+CH3O<=>C7H15-4+CH3OH 1.095E+11 0.00 5.000E+03
REV/ 8.900E+09 0.00 7.200E+03 /
NC7H16+C2H3<=>C7H15-1+C2H4 1.000E+12 0.00 1.800E+04
REV/ 2.570E+12 0.00 2.540E+04 /
NC7H16+C2H3<=>C7H15-2+C2H4 8.000E+11 0.00 1.680E+04
REV/ 2.000E+12 0.00 2.420E+04 /
NC7H16+C2H3<=>C7H15-3+C2H4 8.000E+11 0.00 1.680E+04
REV/ 2.000E+12 0.00 2.420E+04 /
NC7H16+C2H3<=>C7H15-4+C2H4 4.000E+11 0.00 1.680E+04
REV/ 2.000E+12 0.00 2.420E+04 /
NC7H16+CH3O2<=>C7H15-1+CH3O2H 1.386E+00 3.97 1.828E+04
REV/ 1.690E+00 3.46 3.024E+03 /
NC7H16+CH3O2<=>C7H15-2+CH3O2H 2.037E+01 3.58 1.481E+04
REV/ 1.562E+00 3.42 2.054E+03 /
NC7H16+CH3O2<=>C7H15-3+CH3O2H 2.037E+01 3.58 1.481E+04
REV/ 1.562E+00 3.42 2.054E+03 /
NC7H16+CH3O2<=>C7H15-4+CH3O2H 1.019E+01 3.58 1.481E+04
REV/ 1.553E+00 3.42 2.054E+03 /
NC7H16+O2CHO<=>C7H15-1+HO2CHO 1.680E+13 0.00 2.044E+04
REV/ 1.170E+03 2.25 3.057E+03 /
NC7H16+O2CHO<=>C7H15-2+HO2CHO 1.120E+13 0.00 1.769E+04
REV/ 2.482E+01 2.64 2.823E+03 /
NC7H16+O2CHO<=>C7H15-3+HO2CHO 1.120E+13 0.00 1.769E+04
REV/ 2.482E+01 2.64 2.823E+03 /
NC7H16+O2CHO<=>C7H15-4+HO2CHO 5.600E+12 0.00 1.769E+04
REV/ 2.472E+01 2.64 2.823E+03 /
NC7H16+C7H15-1<=>C7H15-2+NC7H16 1.000E+11 0.00 1.040E+04
REV/ 1.500E+11 0.00 1.230E+04 /
NC7H16+C7H15-1<=>C7H15-3+NC7H16 1.000E+11 0.00 1.040E+04
REV/ 1.500E+11 0.00 1.230E+04 /
NC7H16+C7H15-1<=>C7H15-4+NC7H16 5.000E+10 0.00 1.040E+04
REV/ 1.500E+11 0.00 1.230E+04 /
NC7H16+C7H15-2<=>C7H15-3+NC7H16 1.000E+11 0.00 1.040E+04
REV/ 1.000E+11 0.00 1.040E+04 /
NC7H16+C7H15-2<=>C7H15-4+NC7H16 5.000E+10 0.00 1.040E+04
REV/ 1.000E+11 0.00 1.040E+04 /
NC7H16+C7H15-3<=>C7H15-4+NC7H16 5.000E+10 0.00 1.040E+04
REV/ 1.000E+11 0.00 1.040E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEPTYL RADICALS C7H15 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C7H15-1<=>C5H11-1+C2H4 1.227E+19 -1.91 3.140E+04
REV/ 1.000E+11 0.00 8.200E+03 /
C7H15-2<=>PC4H9+C3H6 9.764E+18 -1.79 3.136E+04
REV/ 1.000E+11 0.00 8.200E+03 /
C7H15-3<=>C4H8-1+NC3H7 6.165E+18 -1.71 3.096E+04
REV/ 1.000E+11 0.00 7.700E+03 /
C7H15-3<=>C6H12-1+CH3 2.698E+17 -1.35 3.148E+04
REV/ 1.750E+11 0.00 7.200E+03 /
C7H15-4<=>C2H5+C5H10-1 1.143E+18 -1.34 3.143E+04
REV/ 1.000E+11 0.00 8.200E+03 /
C7H15-1<=>C7H14-1+H 9.648E+13 -0.26 3.601E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C7H15-2<=>C7H14-1+H 6.067E+12 0.09 3.681E+04
REV/ 1.000E+13 0.00 1.200E+03 /
C7H15-2<=>C7H14-2+H 1.229E+13 -0.08 3.564E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C7H15-3<=>C7H14-2+H 1.229E+13 -0.08 3.564E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C7H15-3<=>C7H14-3+H 9.152E+12 -0.02 3.573E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C7H15-4<=>C7H14-3+H 1.819E+13 -0.02 3.573E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C7H15-1+O2<=>C7H14-1+HO2 3.000E-09 0.00 3.000E+03
REV/ 6.517E-10 0.18 1.876E+04 /
C7H15-2+O2<=>C7H14-1+HO2 4.500E-09 0.00 5.020E+03
REV/ 1.532E-08 -0.16 1.827E+04 /
C7H15-2+O2<=>C7H14-2+HO2 3.000E-09 0.00 3.000E+03
REV/ 5.040E-09 0.01 1.912E+04 /
C7H15-3+O2<=>C7H14-2+HO2 3.000E-09 0.00 3.000E+03
REV/ 5.040E-09 0.01 1.912E+04 /
C7H15-3+O2<=>C7H14-3+HO2 3.000E-09 0.00 3.000E+03
REV/ 6.769E-09 -0.05 1.903E+04 /
C7H15-4+O2<=>C7H14-3+HO2 6.000E-09 0.00 3.000E+03
REV/ 6.795E-09 -0.05 1.903E+04 /
C7H15-1<=>C7H15-3 1.386E+09 0.98 3.376E+04
REV/ 8.716E+07 1.33 3.627E+04 /
C7H15-1<=>C7H15-4 2.541E+09 0.35 1.976E+04
REV/ 3.176E+08 0.70 2.227E+04 /
C7H15-2<=>C7H15-3 9.587E+08 1.39 3.970E+04
REV/ 9.587E+08 1.39 3.970E+04 /
C7H15-1<=>C7H15-2 5.478E+08 1.62 3.876E+04
REV/ 3.445E+07 1.97 4.127E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEPTENES C7H14 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 1-HEPTENE
C7H14-1<=>PC4H9+C3H5-A 3.170E+21 -1.62 7.533E+04
REV/ 1.000E+13 0.00 0.000E+00 /
C7H14-1+OH<=>CH2O+C6H13-1 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-1+OH<=>CH3CHO+C5H11-1 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-1+O<=>CH2CHO+C5H11-1 1.000E+11 0.00 -1.050E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-1+H<=>C7H131-3+H2 3.376E+05 2.36 2.070E+02
REV/ 4.393E+06 2.10 2.062E+04 /
C7H14-1+H<=>C7H131-4+H2 1.300E+06 2.40 4.471E+03
REV/ 3.834E+03 2.74 1.154E+04 /
C7H14-1+H<=>C7H131-5+H2 1.300E+06 2.40 4.471E+03
REV/ 3.834E+03 2.74 1.154E+04 /
C7H14-1+H<=>C7H131-6+H2 1.300E+06 2.40 4.471E+03
REV/ 3.834E+03 2.74 1.154E+04 /
C7H14-1+H<=>C7H131-7+H2 6.650E+05 2.54 6.756E+03
REV/ 3.056E+04 2.54 1.132E+04 /
C7H14-1+OH<=>C7H131-3+H2O 2.764E+04 2.64 -1.919E+03
REV/ 1.557E+06 2.38 3.365E+04 /
C7H14-1+OH<=>C7H131-4+H2O 4.670E+07 1.61 -3.500E+01
REV/ 5.963E+05 1.95 2.219E+04 /
C7H14-1+OH<=>C7H131-5+H2O 4.670E+07 1.61 -3.500E+01
REV/ 5.963E+05 1.95 2.219E+04 /
C7H14-1+OH<=>C7H131-6+H2O 4.670E+07 1.61 -3.500E+01
REV/ 5.963E+05 1.95 2.219E+04 /
C7H14-1+OH<=>C7H131-7+H2O 5.270E+09 0.97 1.586E+03
REV/ 1.049E+09 0.97 2.130E+04 /
C7H14-1+CH3<=>C7H131-3+CH4 3.690E+00 3.31 4.002E+03
REV/ 1.254E+03 3.05 2.489E+04 /
C7H14-1+CH3<=>C7H131-4+CH4 1.510E+00 3.46 5.481E+03
REV/ 1.163E-01 3.80 1.303E+04 /
C7H14-1+CH3<=>C7H131-5+CH4 1.510E+00 3.46 5.481E+03
REV/ 1.163E-01 3.80 1.303E+04 /
C7H14-1+CH3<=>C7H131-6+CH4 1.510E+00 3.46 5.481E+03
REV/ 1.163E-01 3.80 1.303E+04 /
C7H14-1+CH3<=>C7H131-7+CH4 4.521E-01 3.65 7.154E+03
REV/ 5.427E-01 3.65 1.219E+04 /
C7H14-1+HO2<=>C7H131-3+H2O2 4.820E+03 2.55 1.053E+04
REV/ 1.612E+06 1.96 1.463E+04 /
C7H14-1+HO2<=>C7H131-4+H2O2 9.640E+03 2.60 1.391E+04
REV/ 7.307E+02 2.62 4.672E+03 /
C7H14-1+HO2<=>C7H131-5+H2O2 9.640E+03 2.60 1.391E+04
REV/ 7.307E+02 2.62 4.672E+03 /
C7H14-1+HO2<=>C7H131-6+H2O2 9.640E+03 2.60 1.391E+04
REV/ 7.307E+02 2.62 4.672E+03 /
C7H14-1+HO2<=>C7H131-7+H2O2 2.380E+04 2.55 1.649E+04
REV/ 2.811E+04 2.22 4.746E+03 /
C7H14-1+CH3O2<=>C7H131-3+CH3O2H 4.820E+03 2.55 1.053E+04
REV/ 3.357E+06 1.79 1.161E+04 /
C7H14-1+CH3O2<=>C7H131-4+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 1.521E+03 2.44 1.652E+03 /
C7H14-1+CH3O2<=>C7H131-5+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 1.521E+03 2.44 1.652E+03 /
C7H14-1+CH3O2<=>C7H131-6+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 1.521E+03 2.44 1.652E+03 /
C7H14-1+CH3O2<=>C7H131-7+CH3O2H 2.380E+04 2.55 1.649E+04
REV/ 5.853E+04 2.04 1.726E+03 /
C7H14-1+CH3O<=>C7H131-3+CH3OH 4.000E+01 2.90 8.609E+03
REV/ 2.510E+02 2.66 2.729E+04 /
C7H14-1+CH3O<=>C7H131-4+CH3OH 1.450E+11 0.00 4.571E+03
REV/ 2.062E+08 0.37 9.911E+03 /
C7H14-1+CH3O<=>C7H131-5+CH3OH 1.450E+11 0.00 4.571E+03
REV/ 2.062E+08 0.37 9.911E+03 /
C7H14-1+CH3O<=>C7H131-6+CH3OH 1.450E+11 0.00 4.571E+03
REV/ 2.062E+08 0.37 9.911E+03 /
C7H14-1+CH3O<=>C7H131-7+CH3OH 2.170E+11 0.00 6.458E+03
REV/ 4.808E+09 0.02 9.288E+03 /
C7H14OH-1<=>C7H14-1+OH 5.430E+14 -0.53 2.783E+04
REV/ 1.000E+12 0.00 -1.042E+03 /
O2C7H14OH-1<=>C7H14OH-1+O2 2.983E+21 -1.98 3.782E+04
REV/ 2.000E+12 0.00 0.000E+00 /
O2C7H14OH-1<=>NC5H11CHO+CH2O+OH 2.500E+10 0.00 1.886E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! 2-HEPTENE
C7H14-2<=>C4H71-3+NC3H7 3.735E+21 -1.74 7.571E+04
REV/ 1.000E+13 0.00 0.000E+00 /
C7H14-2+OH<=>CH3CHO+C5H11-1 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-2+OH<=>C2H5CHO+PC4H9 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-2+O<=>CH3CHO+C5H10-1 1.000E+11 0.00 -1.050E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-2+H<=>C7H131-3+H2 1.730E+05 2.50 2.492E+03
REV/ 4.561E+06 2.06 2.003E+04 /
C7H14-2+H<=>C7H132-4+H2 3.376E+05 2.36 2.070E+02
REV/ 4.400E+06 2.10 2.059E+04 /
C7H14-2+H<=>C7H132-5+H2 1.300E+06 2.40 4.471E+03
REV/ 3.843E+03 2.74 1.152E+04 /
C7H14-2+H<=>C7H132-6+H2 1.300E+06 2.40 4.471E+03
REV/ 3.843E+03 2.74 1.152E+04 /
C7H14-2+H<=>C7H132-7+H2 6.651E+05 2.54 6.756E+03
REV/ 3.149E+04 2.53 1.130E+04 /
C7H14-2+OH<=>C7H131-3+H2O 3.120E+06 2.00 -2.980E+02
REV/ 3.561E+08 1.56 3.240E+04 /
C7H14-2+OH<=>C7H132-4+H2O 2.764E+04 2.64 -1.919E+03
REV/ 1.560E+06 2.38 3.362E+04 /
C7H14-2+OH<=>C7H132-5+H2O 4.670E+05 1.61 -3.500E+01
REV/ 5.978E+03 1.95 2.217E+04 /
C7H14-2+OH<=>C7H132-6+H2O 4.670E+05 1.61 -3.500E+01
REV/ 5.978E+03 1.95 2.217E+04 /
C7H14-2+OH<=>C7H132-7+H2O 5.270E+09 0.97 1.586E+03
REV/ 1.080E+09 0.96 2.128E+04 /
C7H14-2+CH3<=>C7H131-3+CH4 2.210E+00 3.50 5.675E+03
REV/ 1.522E+03 3.06 2.370E+04 /
C7H14-2+CH3<=>C7H132-4+CH4 3.690E+00 3.31 4.002E+03
REV/ 1.256E+03 3.05 2.486E+04 /
C7H14-2+CH3<=>C7H132-5+CH4 1.510E+00 3.46 5.481E+03
REV/ 1.166E-01 3.80 1.301E+04 /
C7H14-2+CH3<=>C7H132-6+CH4 1.510E+00 3.46 5.481E+03
REV/ 1.166E-01 3.80 1.301E+04 /
C7H14-2+CH3<=>C7H132-7+CH4 4.521E-01 3.65 7.154E+03
REV/ 5.591E-01 3.64 1.217E+04 /
C7H14-2+HO2<=>C7H131-3+H2O2 9.639E+03 2.60 1.391E+04
REV/ 6.531E+06 1.84 1.514E+04 /
C7H14-2+HO2<=>C7H132-4+H2O2 4.820E+03 2.55 1.053E+04
REV/ 1.615E+06 1.96 1.460E+04 /
C7H14-2+HO2<=>C7H132-5+H2O2 9.640E+03 2.60 1.391E+04
REV/ 7.325E+02 2.62 4.652E+03 /
C7H14-2+HO2<=>C7H132-6+H2O2 9.640E+03 2.60 1.391E+04
REV/ 7.325E+02 2.62 4.652E+03 /
C7H14-2+HO2<=>C7H132-7+H2O2 2.380E+04 2.55 1.649E+04
REV/ 2.896E+04 2.21 4.726E+03 /
C7H14-2+CH3O2<=>C7H131-3+CH3O2H 9.639E+03 2.60 1.391E+04
REV/ 1.360E+07 1.66 1.212E+04 /
C7H14-2+CH3O2<=>C7H132-4+CH3O2H 4.820E+03 2.55 1.053E+04
REV/ 3.362E+06 1.79 1.158E+04 /
C7H14-2+CH3O2<=>C7H132-5+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 1.525E+03 2.44 1.632E+03 /
C7H14-2+CH3O2<=>C7H132-6+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 1.525E+03 2.44 1.632E+03 /
C7H14-2+CH3O2<=>C7H132-7+CH3O2H 2.380E+04 2.55 1.649E+04
REV/ 6.030E+04 2.04 1.706E+03 /
C7H14-2+CH3O<=>C7H131-3+CH3OH 9.000E+01 2.95 1.199E+04
REV/ 1.144E+03 2.54 2.780E+04 /
C7H14-2+CH3O<=>C7H132-4+CH3OH 4.000E+01 2.90 8.609E+03
REV/ 2.513E+02 2.66 2.726E+04 /
C7H14-2+CH3O<=>C7H132-5+CH3OH 1.450E+11 0.00 4.571E+03
REV/ 2.067E+08 0.37 9.891E+03 /
C7H14-2+CH3O<=>C7H132-6+CH3OH 1.450E+11 0.00 4.571E+03
REV/ 2.067E+08 0.37 9.891E+03 /
C7H14-2+CH3O<=>C7H132-7+CH3OH 2.170E+11 0.00 6.458E+03
REV/ 4.953E+09 0.02 9.268E+03 /
C7H14OH-2<=>C7H14-2+OH 1.044E+16 -1.00 2.940E+04
REV/ 1.000E+12 0.00 -1.042E+03 /
O2C7H14OH-2<=>C7H14OH-2+O2 4.775E+21 -2.06 3.786E+04
REV/ 2.000E+12 0.00 0.000E+00 /
O2C7H14OH-1<=>NC4H9CHO+CH3CHO+OH 2.500E+10 0.00 1.886E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! 3-HEPTENE
C7H14-3<=>C5H91-3+C2H5 5.947E+21 -1.85 7.579E+04
REV/ 1.000E+13 0.00 0.000E+00 /
C7H14-3+OH<=>C2H5CHO+PC4H9 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-3+O<=>CH3CHO+C5H10-1 1.000E+11 0.00 -1.050E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-3+H<=>C7H133-1+H2 6.651E+05 2.54 6.756E+03
REV/ 3.097E+04 2.53 1.126E+04 /
C7H14-3+H<=>C7H132-4+H2 3.376E+05 2.36 2.070E+02
REV/ 3.276E+06 2.16 2.068E+04 /
C7H14-3+H<=>C7H133-5+H2 3.376E+05 2.36 2.070E+02
REV/ 4.380E+06 2.10 2.056E+04 /
C7H14-3+H<=>C7H133-6+H2 1.300E+06 2.40 4.471E+03
REV/ 3.916E+03 2.74 1.149E+04 /
C7H14-3+H<=>C7H133-7+H2 6.651E+05 2.54 6.756E+03
REV/ 3.097E+04 2.53 1.126E+04 /
C7H14-3+OH<=>C7H133-1+H2O 1.054E+10 0.97 1.586E+03
REV/ 2.125E+09 0.96 2.124E+04 /
C7H14-3+OH<=>C7H132-4+H2O 2.764E+04 2.64 -1.919E+03
REV/ 1.161E+06 2.44 3.371E+04 /
C7H14-3+OH<=>C7H133-5+H2O 2.764E+04 2.64 -1.919E+03
REV/ 1.552E+06 2.38 3.359E+04 /
C7H14-3+OH<=>C7H133-6+H2O 4.670E+07 1.61 -3.500E+01
REV/ 6.091E+05 1.95 2.214E+04 /
C7H14-3+OH<=>C7H133-7+H2O 1.054E+10 0.97 1.586E+03
REV/ 2.125E+09 0.96 2.124E+04 /
C7H14-3+CH3<=>C7H133-1+CH4 9.042E-01 3.65 7.154E+03
REV/ 1.100E+00 3.64 1.213E+04 /
C7H14-3+CH3<=>C7H132-4+CH4 3.690E+00 3.31 4.002E+03
REV/ 9.355E+02 3.11 2.495E+04 /
C7H14-3+CH3<=>C7H133-5+CH4 3.690E+00 3.31 4.002E+03
REV/ 1.251E+03 3.05 2.483E+04 /
C7H14-3+CH3<=>C7H133-6+CH4 1.510E+00 3.46 5.481E+03
REV/ 1.188E-01 3.80 1.298E+04 /
C7H14-3+CH3<=>C7H133-7+CH4 9.042E-01 3.65 7.154E+03
REV/ 1.100E+00 3.64 1.213E+04 /
C7H14-3+HO2<=>C7H133-1+H2O2 4.760E+04 2.55 1.649E+04
REV/ 5.697E+04 2.22 4.686E+03 /
C7H14-3+HO2<=>C7H132-4+H2O2 4.820E+03 2.55 1.053E+04
REV/ 1.202E+06 2.03 1.469E+04 /
C7H14-3+HO2<=>C7H133-5+H2O2 4.820E+03 2.55 1.053E+04
REV/ 1.607E+06 1.96 1.457E+04 /
C7H14-3+HO2<=>C7H133-6+H2O2 9.640E+03 2.60 1.391E+04
REV/ 7.464E+02 2.61 4.622E+03 /
C7H14-3+HO2<=>C7H133-7+H2O2 4.760E+04 2.55 1.649E+04
REV/ 5.697E+04 2.22 4.686E+03 /
C7H14-3+CH3O2<=>C7H133-1+CH3O2H 4.760E+04 2.55 1.649E+04
REV/ 1.186E+05 2.04 1.666E+03 /
C7H14-3+CH3O2<=>C7H132-4+CH3O2H 4.820E+03 2.55 1.053E+04
REV/ 2.503E+06 1.85 1.167E+04 /
C7H14-3+CH3O2<=>C7H133-5+CH3O2H 4.820E+03 2.55 1.053E+04
REV/ 3.346E+06 1.79 1.155E+04 /
C7H14-3+CH3O2<=>C7H133-6+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 1.554E+03 2.44 1.602E+03 /
C7H14-3+CH3O2<=>C7H133-7+CH3O2H 4.760E+04 2.55 1.649E+04
REV/ 1.186E+05 2.04 1.666E+03 /
C7H14-3+CH3O<=>C7H133-1+CH3OH 4.340E+11 0.00 6.458E+03
REV/ 9.743E+09 0.02 9.228E+03 /
C7H14-3+CH3O<=>C7H132-4+CH3OH 4.000E+01 2.90 8.609E+03
REV/ 1.871E+02 2.73 2.735E+04 /
C7H14-3+CH3O<=>C7H133-5+CH3OH 4.000E+01 2.90 8.609E+03
REV/ 2.502E+02 2.66 2.723E+04 /
C7H14-3+CH3O<=>C7H133-6+CH3OH 1.450E+11 0.00 4.571E+03
REV/ 2.106E+08 0.37 9.861E+03 /
C7H14-3+CH3O<=>C7H133-7+CH3OH 4.340E+11 0.00 6.458E+03
REV/ 9.743E+09 0.02 9.228E+03 /
C7H14OH-3<=>C7H14-3+OH 7.773E+15 -0.93 2.949E+04
REV/ 1.000E+12 0.00 -1.042E+03 /
O2C7H14OH-3<=>C7H14OH-3+O2 4.775E+21 -2.06 3.786E+04
REV/ 2.000E+12 0.00 0.000E+00 /
O2C7H14OH-3<=>NC3H7CHO+C2H5CHO+OH 2.500E+10 0.00 1.886E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! HEPTENYL C7H13 RADICALS
C7H131-3+HO2<=>C7H13O1-3+OH 9.640E+12 0.00 0.000E+00
REV/ 4.435E+15 -1.02 1.540E+04 /
C7H131-3+CH3O2<=>C7H13O1-3+CH3O 9.640E+12 0.00 0.000E+00
REV/ 4.332E+17 -1.60 2.016E+04 /
C7H131-3+C2H5O2<=>C7H13O1-3+C2H5O 9.640E+12 0.00 0.000E+00
REV/ 2.836E+14 -0.68 1.800E+04 /
C7H131-3<=>C4H6+NC3H7 1.105E+19 -1.53 4.070E+04
REV/ 8.500E+10 0.00 8.300E+03 /
C7H131-4<=>C5H10-1+C2H3 2.492E+12 0.03 3.730E+04
REV/ 8.500E+10 0.00 8.300E+03 /
C7H131-4<=>C5H81-3+C2H5 2.289E+14 -0.68 2.205E+04
REV/ 8.500E+10 0.00 8.300E+03 /
C7H131-5<=>C4H8-1+C3H5-A 6.177E+15 -1.18 1.798E+04
REV/ 5.000E+10 0.00 8.300E+03 /
C7H131-6<=>C3H6+C4H71-4 1.238E+17 -1.17 3.074E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C7H131-7<=>C2H4+C5H91-5 9.416E+17 -1.56 3.118E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C7H132-4+HO2<=>C7H13O2-4+OH 9.640E+12 0.00 0.000E+00
REV/ 4.273E+15 -1.02 1.543E+04 /
C7H132-4+CH3O2<=>C7H13O2-4+CH3O 9.640E+12 0.00 0.000E+00
REV/ 4.173E+17 -1.59 2.019E+04 /
C7H132-4+C2H5O2<=>C7H13O2-4+C2H5O 9.640E+12 0.00 0.000E+00
REV/ 2.732E+14 -0.67 1.803E+04 /
C7H132-5<=>C4H8-1+C3H5-S 9.419E+17 -1.49 4.426E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C7H132-6<=>C3H6+C4H71-3 2.189E+14 -0.74 1.774E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C7H132-7<=>C2H4+C5H92-5 9.786E+17 -1.57 3.116E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C7H133-1<=>C2H4+C5H91-1 1.007E+17 -1.32 4.399E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C7H133-5+HO2<=>C7H13O3-5+OH 9.640E+12 0.00 0.000E+00
REV/ 1.182E+15 -0.84 1.527E+04 /
C7H133-5+CH3O2<=>C7H13O3-5+CH3O 9.640E+12 0.00 0.000E+00
REV/ 1.155E+17 -1.42 2.003E+04 /
C7H133-5+C2H5O2<=>C7H13O3-5+C2H5O 9.640E+12 0.00 0.000E+00
REV/ 7.559E+13 -0.50 1.787E+04 /
C7H133-6<=>C3H6+C4H71-1 1.354E+16 -0.92 4.356E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C7H133-7<=>C2H4+C5H91-3 2.274E+15 -1.20 1.805E+04
REV/ 1.000E+11 0.00 8.300E+03 /
C5H91-1<=>C2H2+NC3H7 2.755E+15 -0.67 3.080E+04
REV/ 2.000E+11 0.00 7.800E+03 /
C7H13O1-3<=>C2H3CHO+PC4H9 9.625E+19 -1.96 1.085E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C7H13O1-3<=>NC4H9CHO+C2H3 1.026E+18 -1.51 2.330E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C7H13O2-4<=>SC3H5CHO+NC3H7 6.319E+19 -1.93 1.113E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C7H13O2-4<=>NC3H7CHO+C3H5-S 1.012E+22 -2.46 2.919E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C7H13O3-5<=>C4H7CHO1-1+C2H5 6.033E+18 -1.62 1.045E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C7H13O3-5<=>C2H5CHO+C4H71-1 6.425E+21 -2.43 3.009E+04
REV/ 1.000E+11 0.00 9.600E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEPTOXY RADICALS REACTIONS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C7H15O-1<=>CH2O+C6H13-1 6.023E+20 -2.18 2.483E+04
REV/ 1.000E+11 0.00 1.190E+04 /
C7H15O-2<=>CH3CHO+C5H11-1 1.475E+22 -2.55 2.037E+04
REV/ 1.000E+11 0.00 1.290E+04 /
C7H15O-3<=>C2H5CHO+PC4H9 6.573E+17 -1.16 1.937E+04
REV/ 1.000E+11 0.00 1.290E+04 /
C7H15O-4<=>NC3H7CHO+NC3H7 4.769E+22 -2.58 2.182E+04
REV/ 1.000E+11 0.00 1.290E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LOW-TEMPERATURE C5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
C7H15O2-1<=>C7H15-1+O2 2.657E+20 -1.67 3.540E+04
REV/ 4.520E+12 0.00 0.000E+00 /
C7H15O2-2<=>C7H15-2+O2 1.357E+23 -2.36 3.767E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H15O2-3<=>C7H15-3+O2 1.357E+23 -2.36 3.767E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H15O2-4<=>C7H15-4+O2 1.357E+23 -2.36 3.767E+04
REV/ 7.540E+12 0.00 0.000E+00 /
! HEPTOXY C7H15O RADIXALS FORMATION
C7H15-1+C7H15O2-1<=>C7H15O-1+C7H15O-1 7.000E+12 0.00 -1.000E+03
REV/ 1.116E+14 -0.23 3.025E+04 /
C7H15-1+C7H15O2-2<=>C7H15O-1+C7H15O-2 7.000E+12 0.00 -1.000E+03
REV/ 6.348E+13 -0.16 2.988E+04 /
C7H15-1+C7H15O2-3<=>C7H15O-1+C7H15O-3 7.000E+12 0.00 -1.000E+03
REV/ 6.348E+13 -0.16 2.988E+04 /
C7H15-1+C7H15O2-4<=>C7H15O-1+C7H15O-4 7.000E+12 0.00 -1.000E+03
REV/ 6.348E+13 -0.16 2.988E+04 /
C7H15-2+C7H15O2-1<=>C7H15O-2+C7H15O-1 7.000E+12 0.00 -1.000E+03
REV/ 9.689E+15 -0.80 3.216E+04 /
C7H15-2+C7H15O2-2<=>C7H15O-2+C7H15O-2 7.000E+12 0.00 -1.000E+03
REV/ 5.510E+15 -0.73 3.179E+04 /
C7H15-2+C7H15O2-3<=>C7H15O-2+C7H15O-3 7.000E+12 0.00 -1.000E+03
REV/ 5.510E+15 -0.73 3.179E+04 /
C7H15-2+C7H15O2-4<=>C7H15O-2+C7H15O-4 7.000E+12 0.00 -1.000E+03
REV/ 5.510E+15 -0.73 3.179E+04 /
C7H15-3+C7H15O2-1<=>C7H15O-3+C7H15O-1 7.000E+12 0.00 -1.000E+03
REV/ 9.689E+15 -0.80 3.216E+04 /
C7H15-3+C7H15O2-2<=>C7H15O-3+C7H15O-2 7.000E+12 0.00 -1.000E+03
REV/ 5.510E+15 -0.73 3.179E+04 /
C7H15-3+C7H15O2-3<=>C7H15O-3+C7H15O-3 7.000E+12 0.00 -1.000E+03
REV/ 5.510E+15 -0.73 3.179E+04 /
C7H15-3+C7H15O2-4<=>C7H15O-3+C7H15O-4 7.000E+12 0.00 -1.000E+03
REV/ 5.510E+15 -0.73 3.179E+04 /
C7H15-4+C7H15O2-1<=>C7H15O-4+C7H15O-1 7.000E+12 0.00 -1.000E+03
REV/ 9.689E+15 -0.80 3.216E+04 /
C7H15-4+C7H15O2-2<=>C7H15O-4+C7H15O-2 7.000E+12 0.00 -1.000E+03
REV/ 5.510E+15 -0.73 3.179E+04 /
C7H15-4+C7H15O2-3<=>C7H15O-4+C7H15O-3 7.000E+12 0.00 -1.000E+03
REV/ 5.510E+15 -0.73 3.179E+04 /
C7H15-4+C7H15O2-4<=>C7H15O-4+C7H15O-4 7.000E+12 0.00 -1.000E+03
REV/ 5.511E+15 -0.73 3.179E+04 /
C7H15-1+HO2<=>C7H15O-1+OH 7.000E+12 0.00 -1.000E+03
REV/ 3.549E+15 -0.57 2.616E+04 /
C7H15-2+HO2<=>C7H15O-2+OH 7.000E+12 0.00 -1.000E+03
REV/ 3.081E+17 -1.15 2.807E+04 /
C7H15-3+HO2<=>C7H15O-3+OH 7.000E+12 0.00 -1.000E+03
REV/ 3.081E+17 -1.15 2.807E+04 /
C7H15-4+HO2<=>C7H15O-4+OH 7.000E+12 0.00 -1.000E+03
REV/ 3.081E+17 -1.15 2.807E+04 /
C7H15-1+CH3O2<=>C7H15O-1+CH3O 7.000E+12 0.00 -1.000E+03
REV/ 2.220E+14 -0.28 3.040E+04 /
C7H15-2+CH3O2<=>C7H15O-2+CH3O 7.000E+12 0.00 -1.000E+03
REV/ 1.927E+16 -0.85 3.231E+04 /
C7H15-3+CH3O2<=>C7H15O-3+CH3O 7.000E+12 0.00 -1.000E+03
REV/ 1.927E+16 -0.85 3.231E+04 /
C7H15-4+CH3O2<=>C7H15O-4+CH3O 7.000E+12 0.00 -1.000E+03
REV/ 1.927E+16 -0.85 3.231E+04 /
C7H15O2-1+CH3O2<=>C7H15O-1+CH3O+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-2+CH3O2<=>C7H15O-2+CH3O+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-3+CH3O2<=>C7H15O-3+CH3O+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-4+CH3O2<=>C7H15O-4+CH3O+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-1+C7H15O2-1<=>O2+C7H15O-1+C7H15O-1 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-1+C7H15O2-2<=>C7H15O-1+C7H15O-2+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-1+C7H15O2-3<=>C7H15O-1+C7H15O-3+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-1+C7H15O2-4<=>C7H15O-1+C7H15O-4+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-2+C7H15O2-2<=>O2+C7H15O-2+C7H15O-2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-2+C7H15O2-3<=>C7H15O-2+C7H15O-3+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-2+C7H15O2-4<=>C7H15O-2+C7H15O-4+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-3+C7H15O2-3<=>O2+C7H15O-3+C7H15O-3 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-3+C7H15O2-4<=>C7H15O-3+C7H15O-4+O2 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H15O2-4+C7H15O2-4<=>O2+C7H15O-4+C7H15O-4 1.400E+16 -1.61 1.860E+03
REV/ 0.000E+00 0.00 0.000E+00 /
! HYDROPEROXIDES HEPTANE C7H15O2H REACTIONS
NC7H16+C7H15O2-1<=>C7H15-1+C7H15O2H-1 1.210E+13 0.00 2.043E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-2<=>C7H15-1+C7H15O2H-2 1.210E+13 0.00 2.043E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-3<=>C7H15-1+C7H15O2H-3 1.210E+13 0.00 2.043E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-4<=>C7H15-1+C7H15O2H-4 1.210E+13 0.00 2.043E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-1<=>C7H15-2+C7H15O2H-1 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-2<=>C7H15-2+C7H15O2H-2 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-3<=>C7H15-2+C7H15O2H-3 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-4<=>C7H15-2+C7H15O2H-4 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-1<=>C7H15-3+C7H15O2H-1 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-2<=>C7H15-3+C7H15O2H-2 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-3<=>C7H15-3+C7H15O2H-3 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-4<=>C7H15-3+C7H15O2H-4 8.064E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-1<=>C7H15-4+C7H15O2H-1 4.032E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-2<=>C7H15-4+C7H15O2H-2 4.032E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-3<=>C7H15-4+C7H15O2H-3 4.032E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
NC7H16+C7H15O2-4<=>C7H15-4+C7H15O2H-4 4.032E+12 0.00 1.770E+04
REV/ 1.440E+10 0.00 1.500E+04 /
C7H15O2-1+HO2<=>C7H15O2H-1+O2 1.750E+10 0.00 -3.275E+03
REV/ 3.782E+13 -0.79 3.401E+04 /
C7H15O2-2+HO2<=>C7H15O2H-2+O2 1.750E+10 0.00 -3.275E+03
REV/ 4.496E+13 -0.82 3.404E+04 /
C7H15O2-3+HO2<=>C7H15O2H-3+O2 1.750E+10 0.00 -3.275E+03
REV/ 4.496E+13 -0.82 3.404E+04 /
C7H15O2-4+HO2<=>C7H15O2H-4+O2 1.750E+10 0.00 -3.275E+03
REV/ 4.497E+13 -0.82 3.404E+04 /
H2O2+C7H15O2-1<=>HO2+C7H15O2H-1 2.400E+12 0.00 1.000E+04
REV/ 2.400E+12 0.00 1.000E+04 /
H2O2+C7H15O2-2<=>HO2+C7H15O2H-2 2.400E+12 0.00 1.000E+04
REV/ 2.400E+12 0.00 1.000E+04 /
H2O2+C7H15O2-3<=>HO2+C7H15O2H-3 2.400E+12 0.00 1.000E+04
REV/ 2.400E+12 0.00 1.000E+04 /
H2O2+C7H15O2-4<=>HO2+C7H15O2H-4 2.400E+12 0.00 1.000E+04
REV/ 2.400E+12 0.00 1.000E+04 /
C7H15O2H-1<=>C7H15O-1+OH 1.000E+16 0.00 3.900E+04
REV/ 1.989E+07 1.93 -6.522E+03 /
C7H15O2H-2<=>C7H15O-2+OH 1.000E+16 0.00 3.900E+04
REV/ 9.517E+06 2.03 -6.922E+03 /
C7H15O2H-3<=>C7H15O-3+OH 1.000E+16 0.00 3.900E+04
REV/ 9.517E+06 2.03 -6.922E+03 /
C7H15O2H-4<=>C7H15O-4+OH 1.000E+16 0.00 3.900E+04
REV/ 9.516E+06 2.03 -6.922E+03 /
! RO2 = QOOH ISOMERIZATION
C7H15O2-1<=>C7H14OOH1-2 2.000E+11 0.00 2.645E+04
!REV/ 2.123E+10 -0.11 1.424E+04 /
C7H15O2-1<=>C7H14OOH1-3 2.500E+10 0.00 2.045E+04
!REV/ 2.653E+09 -0.11 8.240E+03 /
C7H15O2-1<=>C7H14OOH1-4 3.125E+09 0.00 1.865E+04
!REV/ 3.317E+08 -0.11 6.440E+03 /
C7H15O2-1<=>C7H14OOH1-5 3.906E+08 0.00 2.165E+04
!REV/ 4.146E+07 -0.11 9.440E+03 /
C7H15O2-2<=>C7H14OOH2-1 3.000E+11 0.00 2.900E+04
!REV/ 8.060E+11 -0.52 1.436E+04 /
C7H15O2-2<=>C7H14OOH2-3 2.000E+11 0.00 2.645E+04
!1REV/ 2.262E+10 -0.11 1.427E+04 /
C7H15O2-2<=>C7H14OOH2-4 2.500E+10 0.00 2.045E+04
!REV/ 2.827E+09 -0.11 8.270E+03 /
C7H15O2-2<=>C7H14OOH2-5 3.125E+09 0.00 1.865E+04
!REV/ 3.534E+08 -0.11 6.470E+03 /
C7H15O2-2<=>C7H14OOH2-6 3.906E+08 0.00 2.165E+04
!REV/ 4.417E+07 -0.11 9.470E+03 /
C7H15O2-3<=>C7H14OOH3-1 3.750E+10 0.00 2.400E+04
!REV/ 1.008E+11 -0.52 9.360E+03 /
C7H15O2-3<=>C7H14OOH3-2 2.000E+11 0.00 2.645E+04
!REV/ 2.262E+10 -0.11 1.427E+04 /
C7H15O2-3<=>C7H14OOH3-4 2.000E+11 0.00 2.645E+04
!REV/ 2.262E+10 -0.11 1.427E+04 /
C7H15O2-3<=>C7H14OOH3-5 2.500E+10 0.00 2.045E+04
!REV/ 2.827E+09 -0.11 8.270E+03 /
C7H15O2-3<=>C7H14OOH3-6 3.125E+09 0.00 1.865E+04
!REV/ 3.534E+08 -0.11 6.470E+03 /
C7H15O2-3<=>C7H14OOH3-7 5.860E+08 0.00 2.515E+04
!REV/ 1.574E+09 -0.52 1.051E+04 /
C7H15O2-4<=>C7H14OOH4-1 9.376E+09 0.00 2.195E+04
!REV/ 2.518E+10 -0.52 7.310E+03 /
C7H15O2-4<=>C7H14OOH4-2 5.000E+10 0.00 2.045E+04
!REV/ 5.655E+09 -0.11 8.270E+03 /
C7H15O2-4<=>C7H14OOH4-3 4.000E+11 0.00 2.645E+04
!REV/ 4.524E+10 -0.11 1.427E+04 /
! RO2 = ALKENE + HO2 REACTIONS
C7H15O2-1<=>C7H14-1+HO2 5.044E+38 -8.11 4.149E+04
REV/ 9.291E+29 -6.22 2.086E+04 /
C7H15O2-2<=>C7H14-1+HO2 5.075E+42 -9.41 4.249E+04
REV/ 9.596E+32 -7.21 1.707E+04 /
C7H15O2-2<=>C7H14-2+HO2 5.044E+38 -8.11 4.149E+04
REV/ 4.708E+28 -5.74 1.894E+04 /
C7H15O2-3<=>C7H14-2+HO2 5.044E+38 -8.11 4.149E+04
REV/ 4.708E+28 -5.74 1.894E+04 /
C7H15O2-3<=>C7H14-3+HO2 5.044E+38 -8.11 4.149E+04
REV/ 6.323E+28 -5.80 1.885E+04 /
C7H15O2-4<=>C7H14-3+HO2 1.009E+39 -8.11 4.149E+04
REV/ 6.348E+28 -5.80 1.885E+04 /
! QOOH = CYCLIC ETHER + OH REACTIONS
C7H14OOH1-2<=>C7H14O1-2+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH1-3<=>C7H14O1-3+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH1-4<=>C7H14O1-4+OH 9.375E+09 0.00 7.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH1-5<=>C7H14O1-5+OH 1.172E+09 0.00 1.800E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH2-1<=>C7H14O1-2+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH2-3<=>C7H14O2-3+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH2-4<=>C7H14O2-4+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH2-5<=>C7H14O2-5+OH 9.375E+09 0.00 7.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH2-6<=>C7H14O2-6+OH 1.172E+09 0.00 1.800E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH3-1<=>C7H14O1-3+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH3-2<=>C7H14O2-3+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH3-4<=>C7H14O3-4+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH3-5<=>C7H14O3-5+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH3-6<=>C7H14O2-5+OH 9.375E+09 0.00 7.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH3-7<=>C7H14O1-5+OH 1.172E+09 0.00 1.800E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH4-1<=>C7H14O1-4+OH 9.375E+09 0.00 7.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH4-2<=>C7H14O2-4+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH4-3<=>C7H14O3-4+OH 6.000E+11 0.00 2.200E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! QOOH = ALKENE + HO2 REACTIONS
C7H14-1+HO2=C7H14OOH1-2 2.50E+03 2.500 1.12E+04 !!!!!BOZZELLI MM
C7H14-1+HO2=C7H14OOH2-1 2.70E+03 2.500 1.05E+04
C7H14-2+HO2=C7H14OOH2-3 2.70E+03 2.500 1.05E+04
C7H14-2+HO2=C7H14OOH3-2 2.70E+03 2.500 1.05E+04
C7H14-3+HO2=C7H14OOH3-4 2.70E+03 2.500 1.05E+04
C7H14-3+HO2=C7H14OOH4-3 2.70E+03 2.500 1.05E+04
! QOOH = ALKENE + CARBONYL + OH REACTIONS
C7H14OOH1-3<=>OH+CH2O+C6H12-1 2.147E+09 1.23 3.037E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH2-4<=>OH+CH3CHO+C5H10-1 1.548E+12 0.59 3.009E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH3-1<=>OH+NC4H9CHO+C2H4 8.182E+13 -0.13 3.133E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH3-5<=>OH+C2H5CHO+C4H8-1 2.661E+13 0.13 3.043E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH4-2<=>OH+NC3H7CHO+C3H6 6.186E+13 0.09 3.084E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! QOOH = ALKENE + Q'OOH DECOMPOSITION REACTIONS
C7H14OOH1-3<=>C4H7OOH1-4+NC3H7 1.609E+12 0.54 2.774E+04
REV/ 2.200E+03 2.48 6.130E+03 /
C7H14OOH1-4<=>C5H10-1+C2H4+HO2 1.446E+11 0.69 3.082E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH1-4<=>C5H9OOH1-5+C2H5 1.721E+12 0.51 2.790E+04
REV/ 2.200E+03 2.48 6.130E+03 /
C7H14OOH2-4<=>C5H9OOH1-4+C2H5 4.080E+12 0.32 2.923E+04
REV/ 2.200E+03 2.48 6.130E+03 /
C7H14OOH2-5<=>C4H8-1+C3H6OOH2-1 6.856E+13 0.03 3.138E+04
REV/ 2.200E+03 2.48 6.130E+03 /
C7H14OOH2-5<=>C6H11OOH1-5+CH3 7.417E+10 0.75 3.026E+04
REV/ 2.200E+03 2.48 6.130E+03 /
C7H14OOH3-5<=>C6H11OOH1-4+CH3 7.417E+10 0.75 3.026E+04
REV/ 2.200E+03 2.48 6.130E+03 /
C7H14OOH3-6<=>C4H8OOH2-1+C3H6 4.578E+11 0.60 2.917E+04
REV/ 2.200E+03 2.48 6.130E+03 /
C7H14OOH4-1<=>C5H10OOH2-1+C2H4 1.643E+12 0.44 2.932E+04
REV/ 2.200E+03 2.48 6.130E+03 /
C4H7OOH1-4<=>C4H7O1-4+OH 2.021E+20 -1.53 4.704E+04
REV/ 2.000E+13 0.00 0.000E+00 /
C5H9OOH1-4<=>C5H9O1-4+OH 1.178E+20 -1.38 4.605E+04
REV/ 2.000E+13 0.00 0.000E+00 /
C5H9OOH1-5<=>C5H9O1-5+OH 1.594E+20 -1.50 4.699E+04
REV/ 2.000E+13 0.00 0.000E+00 /
C6H11OOH1-4<=>C6H11O1-4+OH 1.234E+20 -1.39 4.605E+04
REV/ 2.000E+13 0.00 0.000E+00 /
C6H11OOH1-5<=>C6H11O1-5+OH 1.234E+20 -1.39 4.605E+04
REV/ 2.000E+13 0.00 0.000E+00 /
C4H7O1-4<=>CH2O+C3H5-A 2.412E+16 -1.14 7.550E+03
REV/ 1.000E+11 0.00 1.190E+04 /
C5H9O1-4<=>CH3CHO+C3H5-A 7.715E+20 -2.43 5.890E+03
REV/ 5.000E+10 0.00 9.600E+03 /
C5H9O1-4<=>AC3H5CHO+CH3 1.112E+17 -1.21 1.796E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C5H9O1-5<=>CH2O+C4H71-4 4.310E+17 -1.33 1.794E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C6H11O1-4<=>AC3H5CHO+C2H5 7.268E+20 -2.10 1.887E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C6H11O1-4<=>C2H5CHO+C3H5-A 1.211E+21 -2.46 5.641E+03
REV/ 5.000E+10 0.00 9.600E+03 /
C6H11O1-5<=>C4H7CHO1-4+CH3 2.399E+17 -1.30 1.696E+04
REV/ 1.000E+11 0.00 9.600E+03 /
C6H11O1-5<=>CH3CHO+C4H71-4 1.999E+22 -2.58 1.853E+04
REV/ 1.000E+11 0.00 9.600E+03 /
! QOOH + O2 ADDITION
C7H14OOH1-2O2<=>C7H14OOH1-2+O2 1.367E+23 -2.37 3.764E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH1-3O2<=>C7H14OOH1-3+O2 1.367E+23 -2.37 3.764E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH1-4O2<=>C7H14OOH1-4+O2 1.367E+23 -2.37 3.764E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH1-5O2<=>C7H14OOH1-5+O2 1.367E+23 -2.37 3.764E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH2-1O2<=>C7H14OOH2-1+O2 3.323E+20 -1.65 3.528E+04
REV/ 4.520E+12 0.00 0.000E+00 /
C7H14OOH2-3O2<=>C7H14OOH2-3+O2 1.389E+23 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH2-4O2<=>C7H14OOH2-4+O2 1.389E+23 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH2-5O2<=>C7H14OOH2-5+O2 1.389E+23 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH2-6O2<=>C7H14OOH2-6+O2 1.389E+23 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH3-1O2<=>C7H14OOH3-1+O2 3.323E+20 -1.65 3.528E+04
REV/ 4.520E+12 0.00 0.000E+00 /
C7H14OOH3-2O2<=>C7H14OOH3-2+O2 1.389E+23 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH3-4O2<=>C7H14OOH3-4+O2 1.389E+23 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH3-5O2<=>C7H14OOH3-5+O2 1.389E+23 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH3-6O2<=>C7H14OOH3-6+O2 1.389E+23 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH3-7O2<=>C7H14OOH3-7+O2 3.323E+20 -1.65 3.528E+04
REV/ 4.520E+12 0.00 0.000E+00 /
C7H14OOH4-1O2<=>C7H14OOH4-1+O2 1.668E+20 -1.65 3.528E+04
REV/ 4.520E+12 0.00 0.000E+00 /
C7H14OOH4-2O2<=>C7H14OOH4-2+O2 6.969E+22 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH4-3O2<=>C7H14OOH4-3+O2 6.969E+22 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
! KETOHYDROPEROXIDES FORMATION
C7H14OOH1-2O2<=>NC7KET12+OH 2.000E+11 0.00 2.600E+04
!REV/ 2.881E+04 1.40 4.683E+04 /
C7H14OOH1-3O2<=>NC7KET13+OH 2.500E+10 0.00 2.100E+04
!REV/ 6.874E+02 1.60 4.508E+04 /
C7H14OOH1-4O2<=>NC7KET14+OH 3.125E+09 0.00 1.895E+04
!REV/ 8.593E+01 1.60 4.303E+04 /
C7H14OOH1-5O2<=>NC7KET15+OH 3.906E+08 0.00 2.215E+04
!REV/ 1.074E+01 1.60 4.623E+04 /
C7H14OOH2-1O2<=>NC7KET21+OH 1.000E+11 0.00 2.345E+04
!REV/ 2.453E+03 1.59 4.739E+04 /
C7H14OOH2-3O2<=>NC7KET23+OH 1.000E+11 0.00 2.345E+04
!REV/ 1.798E+03 1.79 4.703E+04 /
C7H14OOH2-4O2<=>NC7KET24+OH 1.250E+10 0.00 1.745E+04
!REV/ 3.361E+01 2.02 4.424E+04 /
C7H14OOH2-5O2<=>NC7KET25+OH 1.563E+09 0.00 1.565E+04
!REV/ 4.202E+00 2.02 4.244E+04 /
C7H14OOH2-6O2<=>NC7KET26+OH 1.953E+08 0.00 1.865E+04
!REV/ 5.251E-01 2.02 4.544E+04 /
C7H14OOH3-1O2<=>NC7KET31+OH 1.250E+10 0.00 1.745E+04
!REV/ 4.250E+01 1.94 4.456E+04 /
C7H14OOH3-2O2<=>NC7KET32+OH 1.000E+11 0.00 2.345E+04
!REV/ 1.220E+03 1.81 4.729E+04 /
C7H14OOH3-4O2<=>NC7KET34+OH 1.000E+11 0.00 2.345E+04
!REV/ 1.220E+03 1.81 4.729E+04 /
C7H14OOH3-5O2<=>NC7KET35+OH 1.250E+10 0.00 1.745E+04
!REV/ 3.361E+01 2.02 4.424E+04 /
C7H14OOH3-6O2<=>NC7KET36+OH 1.563E+09 0.00 1.565E+04
!REV/ 4.202E+00 2.02 4.244E+04 /
C7H14OOH3-7O2<=>NC7KET37+OH 1.953E+08 0.00 1.865E+04
!REV/ 6.640E-01 1.94 4.576E+04 /
C7H14OOH4-1O2<=>NC7KET41+OH 1.563E+09 0.00 1.565E+04
!REV/ 5.314E+00 1.94 4.276E+04 /
C7H14OOH4-2O2<=>NC7KET42+OH 1.250E+10 0.00 1.745E+04
!REV/ 3.361E+01 2.02 4.424E+04 /
C7H14OOH4-3O2<=>NC7KET43+OH 1.000E+11 0.00 2.345E+04
!REV/ 1.220E+03 1.81 4.729E+04 /
! KETOHYDROPEROXIDES DECOMPOSITION
NC7KET12<=>NC5H11CHO+HCO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET13<=>NC4H9CHO+CH2CHO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET14<=>NC3H7CHO+CH2CH2CHO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET15<=>C2H5CHO+C3H6CHO-1+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET21<=>CH2O+NC5H11CO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET23<=>NC4H9CHO+CH3CO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET24<=>NC3H7CHO+CH3COCH2+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET25<=>C2H5CHO+CH2CH2COCH3+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET26<=>CH3CHO+C3H6COCH3-1+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET31<=>CH2O+NC4H9COCH2+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET32<=>CH3CHO+NC4H9CO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET34<=>NC3H7CHO+C2H5CO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET35<=>C2H5CHO+C2H5COCH2+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET36<=>CH3CHO+C2H5COC2H4P+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET37<=>CH2O+C3H6COC2H5-1+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET41<=>CH2O+NC3H7COC2H4P+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET42<=>CH3CHO+NC3H7COCH2+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
NC7KET43<=>C2H5CHO+NC3H7CO+OH 1.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! CYCLIC ETHERS REACTIONS
C7H14O1-2+OH<=>PC4H9+C2H3CHO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-3+OH<=>C6H12-1+HCO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-4+OH<=>C5H10-1+CH2CHO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-5+OH<=>C4H8-1+CH2CH2CHO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-3+OH<=>C2H3COCH3+NC3H7+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-4+OH<=>CH3CO+C5H10-1+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-5+OH<=>CH3COCH2+C4H8-1+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-6+OH<=>CH2CH2COCH3+C3H6+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O3-4+OH<=>C2H5COC2H3+C2H5+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O3-5+OH<=>C2H5CO+C4H8-1+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-2+OH<=>CH2CO+C5H11-1+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-3+OH<=>C2H4+NC4H9CO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-4+OH<=>C2H4+NC3H7COCH2+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-5+OH<=>C2H4+C2H5COC2H4P+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-3+OH<=>CH3CHCO+PC4H9+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-4+OH<=>C3H6+NC3H7CO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-5+OH<=>C3H6+C2H5COCH2+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-6+OH<=>CH3CHO+C5H91-4+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O3-4+OH<=>C2H5CHCO+NC3H7+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O3-5+OH<=>C2H5CHO+C4H71-2+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-2+HO2<=>PC4H9+C2H3CHO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-3+HO2<=>C6H12-1+HCO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-4+HO2<=>C5H10-1+CH2CHO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-5+HO2<=>C4H8-1+CH2CH2CHO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-3+HO2<=>C2H3COCH3+NC3H7+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-4+HO2<=>CH3CO+C5H10-1+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-5+HO2<=>CH3COCH2+C4H8-1+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-6+HO2<=>CH2CH2COCH3+C3H6+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O3-4+HO2<=>C2H5COC2H3+C2H5+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O3-5+HO2<=>C2H5CO+C4H8-1+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-2+HO2<=>CH2CO+C5H11-1+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-3+HO2<=>C2H4+NC4H9CO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-4+HO2<=>C2H4+NC3H7COCH2+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-5+HO2<=>C2H4+C2H5COC2H4P+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-3+HO2<=>CH3CHCO+PC4H9+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-4+HO2<=>C3H6+NC3H7CO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-5+HO2<=>C3H6+C2H5COCH2+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O2-6+HO2<=>CH3CHO+C5H91-4+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O3-4+HO2<=>C2H5CHCO+NC3H7+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O3-5+HO2<=>C2H5CHO+C4H71-2+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLFORMATE REACTION SET
! DOOLEY ET AL. IJCK 2010
! VOLUME 42 ISSUE 09 PAGES 527-549
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3OCHO(+M)<=>CH3OH+CO(+M) 2.000E+13 0.000 60000.0
LOW/2.400E+59 -11.800 71400.0/
TROE/2.3991E-01 5.551095E+02 8.336781E+09 8.213938E+09/
H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/
! HE/1.2/
CH3OCHO(+M)<=>CH4+CO2(+M) 1.500E+12 0.000 59700.0
LOW/5.630E+61 -12.79 71100.0/
TROE/1.794047E-01 3.575408E+02 9.918709E+09 3.289899E+09/
H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/
! HE/1.2/
CH3OCHO(+M)<=>CH2O+CH2O(+M) 1.000E+12 0.000 60500.0
LOW/1.550E+57 -11.570 71700.0/
TROE/ 7.807451E-01 6.490132E+09 6.187990E+02 6.710101E+09/
H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/
! HE/1.2/
CH3OCHO(+M)<=>CH3+OCHO(+M) 2.170E+24 -2.401 92600.0
LOW / 5.7100E+47 -8.4300E+00 9.8490E+04 /
TROE / 6.8932E-15 4.7341E+03 9.3302E+09 1.7860E+09 / !TROE FALL-OFF REACTION
H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/
! HE/1.2/
CH3OCHO(+M)<=>CH3O+HCO(+M) 4.180E+16 0.000 97000.0
!REV 3E13 0.0 0.0
LOW / 5.2700E+63 -12.320 109180.0 /
TROE / 8.9375E-01 7.4991E+09 6.4704E+02 6.6980E+08 / !TROE FALL-OFF REACTION
H2/3.0/ H2O/6/ O2/1.1/ CO/2.7/ CO2/5.4/
! HE/1.2/
CH3OCHO<=>CH2OCHO+H 8.241E+19 -1.150 102500.0
REV/ 1.000E+14 0.000 0.0 /
CH3OCHO<=>CH3OCO+H 1.325E+19 -1.000 100100.0
REV/ 1.000E+14 0.000 0.0 /
CH3OCHO+O2<=>CH2OCHO+HO2 1.533E+13 0.0796 51749.8
CH3OCHO+O2<=>CH3OCO+HO2 3.847E+12 0.113 50759.6
CH3OCHO+H<=>CH2OCHO+H2 6.654E+05 2.537 6494.2
CH3OCHO+OH<=>CH2OCHO+H2O 8.858E+12 0.054 3340.5
CH3OCHO+CH3<=>CH2OCHO+CH4 2.910E-01 3.700 6823.8
CH3OCHO+HO2<=>CH2OCHO+H2O2 5.659E+04 2.440 16594.3
CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 5.659E+04 2.440 16594.3
CH3OCHO+CH3O<=>CH2OCHO+CH3OH 4.590E+09 0.450 4823.6
CH3OCHO+O<=>CH2OCHO+OH 8.843E+05 2.440 4593.2
CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+05 2.500 18430.0
CH3OCHO+C2H5<=>CH2OCHO+C2H6 1.000E+11 0.000 10400.0
CH3OCHO+C2H3<=>CH2OCHO+C2H4 1.000E+11 0.000 10400.0
CH3OCHO+OCHO<=>CH2OCHO+HOCHO 5.659E+04 2.440 16594.3
CH3OCHO+H<=>CH3OCO+H2 2.577E+05 2.520 5736.8
CH3OCHO+OH<=>CH3OCO+H2O 1.220E+16 -0.981 4946.1
CH3OCHO+CH3<=>CH3OCO+CH4 9.212E-02 3.690 6052.6
CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 1.566E+05 2.180 16544.4
CH3OCHO+HO2<=>CH3OCO+H2O2 1.566E+05 2.180 16544.4
CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.270E+09 0.830 2912.4
CH3OCHO+O<=>CH3OCO+OH 2.451E+05 2.470 4047.8
CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+06 1.900 17010.0
CH3OCHO+C2H5<=>CH3OCO+C2H6 1.000E+11 0.000 10400.0
CH3OCHO+C2H3<=>CH3OCO+C2H4 1.000E+11 0.000 10400.0
CH3OCHO+OCHO<=>CH3OCO+HOCHO 1.566E+05 2.180 16544.4
CH3OCO+CH3OCHO<=>CH3OCHO+CH2OCHO 1.000E+11 0.000 10400.0
CH2OCHO<=>CH3OCO 2.620E+11 -0.030 38178.0
CH3+CO2<=>CH3OCO 4.760E+07 1.540 34700.0
CH3O+CO<=>CH3OCO 1.550E+06 2.020 5730.0
CH2O+HCO<=>CH2OCHO 3.890E+10 0.000 22000.0
OCH2OCHO<=>HOCH2OCO 1.000E+11 0.000 14000.0
HOCH2OCO<=>HOCH2O+CO 2.238E+19 -2.021 19690.0
HOCH2OCO<=>CH2OH+CO2 2.413E+17 -1.570 22120.0
CH3OCO+HCO<=>CH3OCHO+CO 1.000E+14 0.000 0.0
CH2OCHO+HCO<=>CH3OCHO+CO 1.000E+14 0.000 0.0
CH3OCO+HO2<=>CH3OC*OOOH 7.000E+12 0.000 -1000.0
CH2OCHO+HO2<=>HOOCH2OCHO 7.000E+12 0.000 -1000.0
CH3OC*OO+OH<=>CH3OC*OOOH 1.550E+06 2.410 -4132.0 ! Reverse of NC3H7O2H<=>NC3H7O+OH computed from forward expressions of Healy et al,
OCH2OCHO+OH<=>HOOCH2OCHO 1.550E+06 2.410 -4132.0 ! Reverse of NC3H7O2H<=>NC3H7O+OH computed from forward expressions of Healy et al,
CH2OCHO+CH3O<=>CH3OC*OO+CH3 7.000E+12 0.000 -1000.0
CH3OCO+CH3O<=>OCH2OCHO+CH3 7.000E+12 0.000 -1000.0
CO2+CH3O<=>CH3OC*OO 1.000E+11 0.000 9200.0
CH3OCO+O2<=>CH3OC*OOO 4.500E+12 0.000 0.0
CH2OCHO+O2<=>OOCH2OCHO 4.500E+12 0.000 0.0
OOCH2OCHO<=>HOOCH2OC*O 2.470E+11 0.000 28900.0
CH3OC*OOO<=>CH2OC*OOOH 7.410E+11 0.000 28900.0
CH2O2H+CO2<=>HOOCH2OC*O 2.920E+06 1.650 36591.0
OCH2O2H+CO<=>HOOCH2OC*O 1.080E+07 1.633 5588.0
CH2O2H<=>CH2O+OH 9.000E+14 0.000 1.500E+03
REV/ 1.869E+11 1.100 3.684E+04 /
CH2OC*OOOH=>CH2O+CO2+OH 3.801E+18 -1.470 37360.0
CH2OC*OOOH=>CH2O+CO+HO2 3.801E+18 -1.470 37360.0
CH2OC*OOOH=>CYOCH2OC*O+OH 7.500E+10 0.000 15250.0
HOOCH2OC*O=>CYOCH2OC*O+OH 7.500E+10 0.000 15250.0
CH2OC*OOOH+O2<=>OOCH2OC*OOOH 4.520E+12 0.000 0.0
HOOCH2OC*O+O2<=>HOOCH2OC*OOO 7.540E+12 0.000 0.0
HOOCH2OC*OOO<=>O*CHOC*OOOH+OH 2.890E+10 0.000 21863.0
O*CHOC*OOOH=>CO2+OCHO+OH 1.050E+16 0.000 41600.0
CYOCH2OC*O+H<=>CHOOCO+H2 4.800E+08 1.500 2005.0
CYOCH2OC*O+OH<=>CHOOCO+H2O 2.400E+06 2.000 -1192.2
CYOCH2OC*O+HO2<=>CHOOCO+H2O2 4.000E+12 0.000 12976.7
OCHO+CO<=>CHOOCO 1.500E+11 0.000 3000.0
HCO+CO2<=>CHOOCO 1.500E+11 0.000 36730.0
!CONSIDER ETHYL FORMATE FORAMATION AND CONSUMPTION FROM WESTBROOK
CH3+CH2OCHO<=>EF 3.000E+13 0.000 0.0
EF+H<=>EFP+H2 1.880E+05 2.800 6280.0
EF+O2<=>EFP+HO2 2.000E+13 0.000 47500.0
EF+O<=>EFP+OH 1.030E+14 0.000 7850.0
EF+OH<=>EFP+H2O 1.050E+10 1.000 1586.0
EF+HO2<=>EFP+H2O2 1.680E+13 0.000 20430.0
EF+CH3<=>EFP+CH4 1.290E+12 0.000 11600.0
EF+C2H3<=>EFP+C2H4 1.000E+11 0.000 10400.0
EF+C2H5<=>EFP+C2H6 1.000E+11 0.000 10400.0
EF+CH3O<=>EFP+CH3OH 3.000E+11 0.000 7000.0
EF+CH3O2<=>EFP+CH3O2H 1.700E+13 0.000 20460.0
EFP<=>C2H4+OCHO 1.340E+13 -0.400 24610.0
EF+O2<=>EFS+HO2 4.000E+13 0.000 47500.0
EF+H<=>EFS+H2 3.250E+05 2.400 4471.0
EF+O<=>EFS+OH 2.810E+13 0.000 5200.0
EF+OH<=>EFS+H2O 1.160E+07 1.600 -35.0
EF+HO2<=>EFS+H2O2 5.600E+12 0.000 17700.0
EF+CH3<=>EFS+CH4 3.980E+11 0.000 9500.0
EF+C2H3<=>EFS+C2H4 1.000E+11 0.000 10400.0
EF+C2H5<=>EFS+C2H6 1.000E+11 0.000 10400.0
EF+CH3O<=>EFS+CH3OH 3.000E+11 0.000 7000.0
EF+CH3O2<=>EFS+CH3O2H 2.000E+12 0.000 17000.0
EFS<=>CH3CHO+HCO 4.170E+15 -0.900 14040.0
EF+H<=>EFF+H2 6.500E+05 2.400 4471.0
EF+O<=>EFF+OH 5.510E+05 2.500 2830.0
EF+OH<=>EFF+H2O 2.330E+07 1.600 -35.0
EF+CH3<=>EFF+CH4 1.510E+00 3.500 5481.0
EF+HO2<=>EFF+H2O2 9.640E+03 2.600 13910.0
EF+O2<=>EFF+HO2 2.000E+13 0.000 49700.0
EF+CH3O<=>EFF+CH3OH 5.480E+11 0.000 5000.0
EF+CH3O2<=>EFF+CH3O2H 4.820E+03 2.600 13910.0
C2H5+CO2<=>EFF 4.760E+07 1.500 37410.0
C2H5O+CO<=>EFF 1.550E+06 2.000 5734.0
EFP+H<=>EF 1.000E+14 0.000 0.0
EFS+H<=>EF 1.000E+14 0.000 0.0
EFF+H<=>EF 1.000E+14 0.000 0.0
OCHO+C2H5<=>EF 1.000E+12 0.000 0.0
HCO+C2H5O<=>EF 1.000E+12 0.000 0.0
EF<=>HOCHO+C2H4 1.600E+13 0.000 50000.0 !ETHYL PROPANOATE
! From Dooley 2008
CH3O2+CH3OCO<=>CH3O+CH3OC*OO 7.000E+12 0.00 -1.000E+03
REV/ 2.656E+21 -2.10 4.953E+04 /
CH3O2+CH2OCHO<=>CH3O+OCH2OCHO 7.000E+12 0.00 -1.000E+03
REV/ 4.888E+19 -2.03 4.218E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLACETATE REACTION SET
! DOOLEY ET AL. 2008 COMBUSTION AND FLAME
! VOLUME 153 PAGES 2-32
! 10/19/2011: addition of me+o2=meij+ho2 reactions
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!ME<=>CH3+CH3OCO 3.566E+23 -2.15 9.403E+04
!REV/ 1.810E+13 0.00 0.000E+00 /
!ME<=>CH3CO+CH3O 1.203E+25 -2.34 9.902E+04
!REV/ 3.000E+13 0.00 0.000E+00 /
!ME<=>CH3CO2+CH3 1.024E+22 -1.98 8.199E+04
!REV/ 3.000E+13 0.00 0.000E+00 /
ME(+M)<=>H+ME2J(+M) 1.123E+16 0.212 98895.7
LOW / 4.364E+64 -13.314 112780.8 /
TROE / 0.242 1675.5 1672.9 7394.2 /
ME(+M)<=>H+MEMJ(+M) 1.407E+15 0.299 100096.2
LOW / 1.914E+63 -13.119 113973.5 /
TROE / 0.087 1735.0 1900.4 7552.2 /
ME(+M)<=>CH3CO2+CH3(+M) 1.024E+22 -1.890 81990.0
LOW / 7.660E+91 -21.064 101901.6 /
TROE / 0.069 520.7 3555.2 6322.5 /
ME(+M)<=>CH3CO+CH3O(+M) 1.203E+25 -2.340 99020.0
LOW / 5.838E+73 -15.898 112962.4 /
TROE / 0.871 1725.3 1670.8 7281.5 /
ME(+M)<=>CH3OCO+CH3(+M) 3.566E+23 -2.150 94030.0
LOW / 1.269E+75 -16.441 108199.3 /
TROE / 0.863 1327.0 1347.6 5893.8 /
ME+O2<=>ME2J+HO2 3.000E+13 0.000 49640.0
ME+O2<=>MEMJ+HO2 3.000E+13 0.000 49640.0
ME+H<=>ME2J+H2 1.950E+06 2.40 4.471E+03
REV/ 1.026E+05 2.67 1.038E+04 /
ME+OH<=>ME2J+H2O 7.020E+07 1.61 -3.500E+01
REV/ 3.932E+07 1.77 2.077E+04 /
ME+CH3<=>ME2J+CH4 2.265E+00 3.46 5.481E+03
REV/ 1.088E+02 3.28 1.293E+04 /
ME+HO2<=>ME2J+H2O2 1.446E+04 2.60 1.391E+04
REV/ 4.406E+05 2.17 3.819E+03 /
ME+O<=>ME2J+OH 8.280E+05 2.45 2.830E+03
REV/ 2.288E+04 2.70 7.328E+03 /
ME+CH3O2<=>ME2J+CH3O2H 1.446E+04 2.60 1.391E+04
REV/ 8.572E+06 1.73 2.224E+03 /
ME+H<=>MEMJ+H2 1.950E+06 2.40 4.471E+03
REV/ 1.961E+05 2.18 8.041E+03 /
ME+OH<=>MEMJ+H2O 7.020E+07 1.61 -3.500E+01
REV/ 7.513E+07 1.29 1.843E+04 /
ME+CH3<=>MEMJ+CH4 2.265E+00 3.46 5.481E+03
REV/ 2.079E+02 2.80 1.059E+04 /
ME+HO2<=>MEMJ+H2O2 1.446E+04 2.60 1.391E+04
REV/ 8.419E+05 1.69 1.479E+03 /
ME+O<=>MEMJ+OH 8.280E+05 2.45 2.830E+03
REV/ 4.371E+04 2.21 4.988E+03 /
ME+CH3O2<=>MEMJ+CH3O2H 1.446E+04 2.60 1.391E+04
REV/ 1.638E+07 1.24 -1.160E+02 /
ME2J<=>CH2CO+CH3O 5.493E+19 -1.53 4.321E+04
REV/ 5.000E+11 0.00 -1.000E+03 /
MEMJ<=>CH3CO+CH2O 2.545E+24 -3.23 3.223E+04
REV/ 3.890E+11 0.00 1.090E+04 /
ME2J<=>MEMJ 5.234E+08 0.48 2.134E+04
REV/ 1.000E+09 0.00 1.900E+04 /
ME2*O<=>HCO+CH3OCO 7.733E+21 -1.91 7.696E+04
REV/ 1.000E+13 0.00 0.000E+00 /
ME2*O+H<=>ME2J*O+H2 4.000E+13 0.00 4.200E+03
REV/ 4.846E+12 0.02 2.054E+04 /
ME2*O+OH<=>ME2J*O+H2O 2.690E+10 0.76 -3.400E+02
REV/ 1.411E+10 0.78 3.116E+04 /
ME2*O+O<=>ME2J*O+OH 5.000E+12 0.00 1.790E+03
REV/ 2.660E+11 0.02 1.604E+04 /
ME2*O+CH3<=>ME2J*O+CH4 1.700E+12 0.00 8.440E+03
REV/ 5.380E+12 0.02 2.526E+04 /
ME2*O+HO2<=>ME2J*O+H2O2 2.800E+12 0.00 1.360E+04
REV/ 8.718E+12 -0.30 1.363E+04 /
ME2J*O<=>CH3OCO+CO 2.143E+18 -1.88 6.300E+03
REV/ 1.500E+11 0.00 3.000E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPROPANOATE REACTION SET
! DOOLEY ET AL. 2008 COMBUSTION AND FLAME
! VOLUME 153 PAGES 2-32
! 10/19/2011: Updated thermo data of MP, MPMJ, MP2J, MP3J and PAOJ
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MP3*O<=>CH2CHO+CH3OCO 4.249E+22 -2.16 8.551E+04
REV/ 1.000E+13 0.00 0.000E+00 /
! added 10-19-2011 Pascal Dievart
!MP<=>MP3J+H 2.738E+17 -0.425 101248.4
!REV / 1.000E+14 0.000 0.0 /
!MP<=>MP2J+H 1.813E+14 0.395 93561.7
!REV / 1.000E+14 0.000 0.0 /
!MP<=>MPMJ+H 2.941E+16 -0.159 100168.9
!REV / 1.000E+14 0.000 0.0 /
!MP<=>PAOJ+CH3 1.314E+23 -2.012 87988.0
!REV / 9.999E+12 0.000 0.0 /
!MP<=>ME2J+CH3 6.929E+20 -1.503 87752.6
!REV / 9.932E+12 0.000 0.0 /
!MP<=>CH3OCO+C2H5 6.847E+22 -1.842 93042.6
!REV / 6.642E+11 0.310 50.0 /
!MP<=>CH3O+C2H5CO 3.691E+17 -0.124 97159.0
!REV / 3.412E+09 0.950 -1287.0 /
MP(+M)<=>H+MP3J(+M) 2.738E+17 -0.425 101248.4
LOW / 8.235E+78 -17.692 115913.8 /
TROE / 0.382 953.2 937.2 4344.0 /
MP(+M)<=>H+MP2J(+M) 1.813E+14 0.395 93561.7
LOW / 1.357E+85 -19.412 110123.9 /
TROE / 0.248 637.5 650.5 4650.3 /
MP(+M)<=>H+MPMJ(+M) 2.941E+16 -0.159 100168.9
LOW / 8.307E+78 -17.694 114821.8 /
TROE / 0.387 892.4 882.6 4247.8 /
MP(+M)<=>PAOJ+CH3(+M) 1.314E+23 -2.012 87988.0
LOW / 1.943E+108 -25.658 111934.3 /
TROE / 0.380 491.6 495.2 5656.6 /
MP(+M)<=>CH3O+C2H5CO(+M) 3.691E+17 -0.124 97159.0
LOW / 2.813E+83 -18.586 112466.3 /
TROE / 0.056 762.6 761.4 4324.3 /
MP(+M)<=>CH3OCO+C2H5(+M) 6.847E+22 -1.842 93042.6
LOW / 3.683E+94 -21.875 109980.1 /
TROE / 0.235 631.0 618.4 4727.3 /
MP(+M)<=>ME2J+CH3(+M) 6.929E+20 -1.503 87752.6
LOW / 2.191E+106 -25.241 111662.0 /
TROE / 0.479 485.2 488.6 5680.5 /
MP+C2H3<=>C2H4+MP3J 5.010E+11 0.000 18000.0
REV/ 3.055E+11 0.150 28092.1 /
MP+C2H5<=>C2H6+MP3J 5.010E+10 0.000 13400.0
REV/ 9.397E+10 -0.012 13481.7 /
MP+CH3<=>CH4+MP3J 4.530E-01 3.650 7154.0
REV/ 5.091E-02 3.916 10944.9 /
MP+CH3O<=>CH3OH+MP3J 2.169E+11 0.000 6458.0
REV/ 8.856E+08 0.447 9021.5 /
MP+CH3O2<=>CH3O2H+MP3J 2.022E+04 2.550 16490.0
REV/ 2.894E+04 2.127 1183.7 /
MP+H<=>H2+MP3J 6.660E+05 2.540 6756.0
REV/ 1.428E+02 3.187 9118.2 /
MP+HO2<=>H2O2+MP3J 2.022E+04 2.550 16490.0
REV/ 3.923E+03 2.441 2920.2 /
MP+O<=>OH+MP3J 9.810E+05 2.430 4750.0
REV/ 9.798E+01 3.073 5691.0 /
MP+O2<=>HO2+MP3J 3.000E+13 0.000 52290.0
REV/ 4.965E+10 0.245 14.1 /
MP+OH<=>H2O+MP3J 5.280E+09 0.970 1586.0
REV/ 1.206E+07 1.507 33107.1 /
MP+C2H3<=>C2H4+MP2J 4.000E+11 0.000 14300.0
REV/ 3.684E+14 -0.670 32078.7 /
MP+C2H5<=>C2H6+MP2J 2.000E+11 0.000 7900.0
REV/ 5.666E+14 -0.833 15668.4 /
MP+CH3<=>CH4+MP2J 1.203E-09 6.360 893.0
REV/ 2.042E-07 5.806 12370.6 /
MP+CH3O<=>CH3OH+MP2J 4.580E+10 0.000 2873.0
REV/ 2.824E+11 -0.373 13123.2 /
MP+CH3O2<=>CH3O2H+MP2J 6.137E+03 2.550 10530.0
REV/ 1.327E+07 1.306 2910.4 /
MP+H<=>H2+MP2J 1.202E+06 2.400 2583.0
REV/ 3.893E+05 2.227 12631.9 /
MP+HO2<=>H2O2+MP2J 6.137E+03 2.550 10530.0
REV/ 1.818E+06 1.619 4645.1 /
MP+O<=>OH+MP2J 7.660E+05 2.410 1140.0
REV/ 1.156E+05 2.233 9767.6 /
MP+O2<=>HO2+MP2J 2.000E+13 0.000 48200.0
REV/ 5.054E+13 -0.577 3609.0 /
MP+OH<=>H2O+MP2J 1.146E+11 0.510 63.0
REV/ 3.952E+11 0.227 24996.8 /
MP+C2H3<=>C2H4+MPMJ 5.010E+11 0.000 18000.0
REV/ 2.845E+12 -0.116 29171.6 /
MP+C2H5<=>C2H6+MPMJ 5.010E+10 0.000 13400.0
REV/ 8.750E+11 -0.278 14561.2 /
MP+CH3<=>CH4+MPMJ 2.265E+00 3.460 5481.0
REV/ 2.370E+00 3.460 10351.4 /
MP+CH3O<=>CH3OH+MPMJ 2.175E+11 0.000 4571.0
REV/ 8.269E+09 0.181 8214.0 /
MP+CH3O2<=>CH3O2H+MPMJ 1.229E+04 2.600 13910.0
REV/ 1.638E+05 1.910 -316.8 /
MP+H<=>H2+MPMJ 1.950E+06 2.400 4471.0
REV/ 3.894E+03 2.781 7912.7 /
MP+HO2<=>H2O2+MPMJ 1.229E+04 2.600 13910.0
REV/ 2.919E+04 2.188 1460.0 /
MP+O<=>OH+MPMJ 8.280E+05 2.450 2830.0
REV/ 7.701E+02 2.827 4850.5 /
MP+O2<=>HO2+MPMJ 3.000E+13 0.000 49640.0
REV/ 6.076E+11 -0.058 -1516.1 /
MP+OH<=>H2O+MPMJ 7.020E+07 1.610 -35.0
REV/ 1.493E+06 1.881 18291.6 /
PAOJ<=>CO2+C2H5 3.661E+18 -1.795 25589.4
REV / 1.000E+11 0.000 39360.0 /
MPMJ<=>CH2O+C2H5CO 1.092E+19 -1.332 31473.3
REV/ 3.890E+11 0.000 10900.0 /
MP2J<=>CH3CHCO+CH3O 1.292E+23 -2.564 45379.7
REV/ 5.000E+11 0.000 -1000.0 /
MP3J<=>C2H4+CH3OCO 1.047E+12 0.607 33370.1
REV/ 1.320E+04 2.480 6130.0 /
MP3J<=>MP2D+H 2.847E+12 0.417 34436.4
REV/ 2.500E+11 0.510 2620.0 /
MP2J<=>MP2D+H 7.294E+15 -0.404 40733.1
REV/ 4.240E+11 0.510 1230.0 /
! MethylPropanoate radicals isomerization
MP3J<=>MPMJ 9.256E+10 -0.650 13900.0
REV/ 8.619E+11 -0.916 14979.5 /
MP3J<=>MP2J 1.414E+10 0.860 39470.0
REV/ 2.136E+13 0.040 47156.7 /
MP2J<=>MPMJ 2.807E+11 -0.620 26150.0
REV/ 1.731E+09 -0.066 19542.8 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPROPENOATE REACTION SET
! DOOLEY ET AL. 2008 COMBUSTION AND FLAME
! VOLUME 153 PAGES 2-32
! 10/19/2011:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! reactions added
MP2D+O2<=>HO2+MP2DMJ 3.000E+13 0.000 49640.0 ! idem mb+o2 = mbmj+ho2
MP2D+O2<=>MP2D2J+HO2 2.000E+12 0.000 61460.0 ! estimation
MP2D+O2<=>MP2D3J+HO2 2.000E+12 0.000 62900.0 ! idem c3h6+o2 = c3h5-s+ho2
MP2D+H<=>MP2D3J+H2 1.300E+06 2.40 4.471E+03
REV/ 2.534E+04 2.87 9.571E+03 /
MP2D+OH<=>MP2D3J+H2O 4.680E+07 1.61 -3.500E+01
REV/ 9.708E+06 1.98 1.996E+04 /
MP2D+CH3<=>MP2D3J+CH4 1.510E+00 3.46 5.481E+03
REV/ 2.687E+01 3.49 1.212E+04 /
MP2D+HO2<=>MP2D3J+H2O2 9.640E+03 2.60 1.391E+04
REV/ 1.088E+05 2.38 3.009E+03 /
MP2D+O<=>MP2D3J+OH 5.520E+05 2.45 2.830E+03
REV/ 5.649E+03 2.90 6.518E+03 /
MP2D+CH3O2<=>MP2D3J+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 2.116E+06 1.93 1.414E+03 /
MP2D+H<=>MP2D2J+H2 6.020E+05 2.40 2.583E+03
REV/ 1.873E+06 2.34 1.287E+04 /
MP2D+OH<=>MP2D2J+H2O 5.730E+10 0.51 6.300E+01
REV/ 1.897E+12 0.34 2.524E+04 /
MP2D+CH3<=>MP2D2J+CH4 6.010E-10 6.36 8.930E+02
REV/ 1.707E-06 5.85 1.272E+04 /
MP2D+HO2<=>MP2D2J+H2O2 3.610E+03 2.55 1.053E+04
REV/ 6.502E+06 1.79 4.821E+03 /
MP2D+O<=>MP2D2J+OH 3.830E+05 2.41 1.140E+03
REV/ 6.255E+05 2.33 1.002E+04 /
MP2D+CH3O2<=>MP2D2J+CH3O2H 3.610E+03 2.55 1.053E+04
REV/ 1.265E+08 1.35 3.226E+03 /
MP2D+H<=>MP2DMJ+H2 1.960E+06 2.40 4.471E+03
REV/ 1.797E+07 2.16 8.211E+03 /
MP2D+OH<=>MP2DMJ+H2O 7.020E+07 1.61 -3.500E+01
REV/ 6.849E+09 1.26 1.860E+04 /
MP2D+CH3<=>MP2DMJ+CH4 2.265E+00 3.46 5.481E+03
REV/ 1.896E+04 2.77 1.076E+04 /
MP2D+HO2<=>MP2DMJ+H2O2 1.446E+04 2.60 1.391E+04
REV/ 7.675E+07 1.67 1.649E+03 /
MP2D+O<=>MP2DMJ+OH 8.280E+05 2.45 2.830E+03
REV/ 3.985E+06 2.19 5.158E+03 /
MP2D+CH3O2<=>MP2DMJ+CH3O2H 1.446E+04 2.60 1.391E+04
REV/ 1.493E+09 1.22 5.400E+01 /
MP2D<=>C2H3CO+CH3O 2.981E+22 -1.91 9.017E+04
REV/ 3.000E+13 0.00 0.000E+00 /
MP2D<=>C2H3CO2+CH3 3.839E+22 -2.00 8.803E+04
REV/ 3.000E+13 0.00 0.000E+00 /
MP2D3J<=>C2H2+CH3OCO 7.683E+19 -1.53 4.741E+04
REV/ 8.764E+09 0.78 4.450E+03 /
MP2D2J<=>C2H2+CH3OCO 6.296E+24 -2.85 5.615E+04
REV/ 4.500E+12 0.00 8.000E+03 /
MP2DMJ<=>C2H3CO+CH2O 5.752E+23 -2.82 2.354E+04
REV/ 3.890E+11 0.00 1.090E+04 /
MP2DMJ<=>MP2D3J 4.354E+13 -1.36 1.254E+04
REV/ 9.256E+10 -0.65 1.390E+04 /
MP2DMJ<=>MP2D2J 4.987E+09 -0.24 1.716E+04
REV/ 1.692E+09 -0.06 2.371E+04 /
MP2D2J<=>MP2D3J 3.120E+13 0.24 4.214E+04
REV/ 1.955E+11 0.77 3.695E+04 /
MP2D+O<=>CH3OCO+CH2CHO 5.010E+07 1.76 7.600E+01
REV/ 2.212E+03 2.92 2.263E+04 /
MP2D<=>C2H3+CH3OCO 7.955E+24 -2.53 1.071E+05
REV/ 1.810E+13 0.00 0.000E+00 /
MP3*O+HO2<=>MP3J*O+H2O2 2.800E+12 0.00 1.360E+04
REV/ 6.399E+14 -0.88 8.402E+03 /
MP3*O+CH3<=>MP3J*O+CH4 1.700E+12 0.00 8.440E+03
REV/ 3.949E+14 -0.55 2.003E+04 /
MP3*O+O<=>MP3J*O+OH 5.000E+12 0.00 1.790E+03
REV/ 1.953E+13 -0.55 1.080E+04 /
MP3*O+OH<=>MP3J*O+H2O 2.690E+10 0.76 -3.400E+02
REV/ 1.036E+12 0.21 2.592E+04 /
MP3*O+H<=>MP3J*O+H2 4.000E+13 0.00 4.200E+03
REV/ 3.557E+14 -0.55 1.531E+04 /
MP3J*O<=>CH2CO+CH3OCO 1.240E+19 -1.98 3.530E+04
REV/ 1.000E+11 0.00 7.600E+03 /
C2H3CO2<=>C2H3+CO2 8.635E+18 -1.74 3.521E+04
REV/ 1.500E+11 0.00 3.520E+04 /
C4H72-1<=>C4H71-3 1.000E+14 0.00 0.000E+00
REV/ 1.000E+14 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLBUTANOATE MB REACTION SUBSET
! DOOLEY ET AL. 2008 COMBUSTION AND FLAME
! VOLUME 153 PAGES 2-32
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MB<=>MB4J+H 1.860E+17 -0.34 1.012E+05
REV/ 1.000E+14 0.00 0.000E+00 /
MB<=>MB3J+H 4.335E+18 -0.74 9.876E+04
REV/ 1.000E+14 0.00 0.000E+00 /
MB<=>MB2J+H 5.972E+14 0.24 9.338E+04
REV/ 1.000E+14 0.00 0.000E+00 /
MB<=>MBMJ+H 1.676E+17 -0.38 1.005E+05
REV/ 1.000E+14 0.00 0.000E+00 /
MB(+M)<=>ME+C2H4(+M) 4.000E+12 0.00 6.800E+04
!REV/ 6.202E+03 1.99 4.448E+04 /
LOW / 4.4440E+77 -1.7910E+01 6.1350E+04 /
TROE / 9.6370E-01 9.9990E+09 1.9700E+02 1.7860E+09 / !Troe Fall-off reaction
MB(+M)<=>MP3J+CH3(+M) 7.213E+18 -0.89 8.721E+04
!REV/ 1.250E+09 0.94 -2.800E+03 /
LOW / 1.3080E+70 -1.5160E+01 8.4910E+04 /
TROE / 1.5409E-01 3.3770E+02 5.6730E+09 6.7100E+09 / !Troe Fall-off reaction
MB(+M)<=>BAOJ+CH3(+M) 1.276E+23 -1.99 8.810E+04
!REV/ 9.999E+12 0.00 7.276E-12 /
LOW / 1.7440E+73 -1.5960E+01 8.5320E+04 /
TROE / 2.1857E-01 1.0000E+00 6.3755E+03 8.2130E+09 / !Troe Fall-off reaction
MB(+M)<=>ME2J+C2H5(+M) 2.700E+22 -1.86 8.568E+04
!REV/ 9.932E+12 0.00 -3.638E-12 /
LOW / 3.9100E+74 -1.6420E+01 8.3700E+04 /
TROE / 8.6980E-01 7.4990E+09 1.6303E+00 7.5960E+07 / !Troe Fall-off reaction
MB(+M)<=>CH3OCO+NC3H7(+M) 2.050E+24 -2.24 9.302E+04
!REV/ 6.642E+11 0.31 5.000E+01 /
LOW / 1.0180E+68 -1.4470E+01 8.7650E+04 /
TROE / 8.0130E-01 9.9580E+09 3.3530E+02 3.2890E+09 / !Troe Fall-off reaction
MB(+M)<=>NC3H7CO+CH3O(+M) 3.713E+21 -1.38 9.890E+04
!REV/ 3.412E+09 0.95 -1.287E+03 /
LOW / 1.8070E+58 -1.1700E+01 9.1270E+04 /
TROE / 2.5187E-01 3.7280E+02 9.4883E+09 5.0000E+09 / !Troe Fall-off reaction
MB+C2H3<=>C2H4+MB4J 5.010E+11 0.00 1.800E+04
REV/ 3.407E+11 0.11 2.812E+04 /
MB+C2H5<=>C2H6+MB4J 5.010E+10 0.00 1.340E+04
REV/ 1.165E+11 -0.06 1.353E+04 /
MB+CH3<=>CH4+MB4J 4.530E-01 3.65 7.154E+03
REV/ 8.877E-02 3.82 1.105E+04 /
MB+CH3O<=>CH3OH+MB4J 2.169E+11 0.00 6.458E+03
REV/ 1.000E+09 0.41 9.045E+03 /
MB+CH3O2<=>CH3O2H+MB4J 2.022E+04 2.55 1.649E+04
REV/ 4.889E+04 2.03 1.254E+03 /
MB+H<=>H2+MB4J 6.660E+05 2.54 6.756E+03
REV/ 1.430E+02 3.16 9.116E+03 /
MB+HO2<=>H2O2+MB4J 2.022E+04 2.55 1.649E+04
REV/ 2.513E+03 2.47 2.849E+03 /
MB+O<=>OH+MB4J 9.810E+05 2.43 4.750E+03
REV/ 1.106E+02 3.03 5.698E+03 /
MB+O2<=>HO2+MB4J 3.000E+13 0.00 5.229E+04
REV/ 3.379E+10 0.27 -3.900E+01 /
MB+OH<=>H2O+MB4J 5.280E+09 0.97 1.586E+03
REV/ 1.206E+07 1.48 1.884E+04 /
MB+C2H3<=>C2H4+MB3J 4.000E+11 0.00 1.680E+04
REV/ 1.167E+10 0.51 2.936E+04 /
MB+C2H5<=>C2H6+MB3J 5.000E+10 0.00 1.040E+04
REV/ 4.988E+09 0.34 1.297E+04 /
MB+CH3<=>CH4+MB3J 1.510E+00 3.46 5.481E+03
REV/ 1.269E-02 4.03 1.182E+04 /
MB+CH3O<=>CH3OH+MB3J 1.450E+11 0.00 4.571E+03
REV/ 2.868E+07 0.81 9.598E+03 /
MB+CH3O2<=>CH3O2H+MB3J 8.194E+03 2.60 1.391E+04
REV/ 8.499E+02 2.48 1.114E+03 /
MB+H<=>H2+MB3J 1.300E+06 2.40 4.471E+03
REV/ 1.197E+01 3.42 9.271E+03 /
MB+HO2<=>H2O2+MB3J 8.194E+03 2.60 1.391E+04
REV/ 4.369E+01 2.92 2.709E+03 /
MB+O<=>OH+MB3J 5.520E+05 2.45 2.830E+03
REV/ 2.669E+00 3.45 6.218E+03 /
MB+O2<=>HO2+MB3J 2.000E+13 0.00 4.964E+04
REV/ 9.664E+08 0.67 -2.490E+02 /
MB+OH<=>H2O+MB3J 4.680E+07 1.61 -3.500E+01
REV/ 4.586E+03 2.52 1.966E+04 /
MB+C2H3<=>C2H4+MB2J 4.000E+11 0.00 1.430E+04
REV/ 8.469E+13 -0.47 3.224E+04 /
MB+C2H5<=>C2H6+MB2J 2.000E+11 0.00 7.900E+03
REV/ 1.448E+14 -0.65 1.585E+04 /
MB+CH3<=>CH4+MB2J 1.203E-09 6.36 8.930E+02
REV/ 7.341E-08 5.95 1.261E+04 /
MB+CH3O<=>CH3OH+MB2J 4.580E+10 0.00 2.873E+03
REV/ 6.576E+10 -0.18 1.328E+04 /
MB+CH3O2<=>CH3O2H+MB2J 6.137E+03 2.55 1.053E+04
REV/ 4.620E+06 1.44 3.114E+03 /
MB+H<=>H2+MB2J 1.202E+06 2.40 2.583E+03
REV/ 8.036E+04 2.43 1.276E+04 /
MB+HO2<=>H2O2+MB2J 6.137E+03 2.55 1.053E+04
REV/ 2.375E+05 1.89 4.709E+03 /
MB+O<=>OH+MB2J 7.660E+05 2.41 1.140E+03
REV/ 2.688E+04 2.42 9.908E+03 /
MB+O2<=>HO2+MB2J 2.000E+13 0.00 4.820E+04
REV/ 7.015E+12 -0.32 3.691E+03 /
MB+OH<=>H2O+MB2J 1.146E+11 0.51 6.300E+01
REV/ 8.152E+10 0.44 2.514E+04 /
MB+C2H3<=>C2H4+MBMJ 5.010E+11 0.00 1.800E+04
REV/ 3.779E+11 0.15 2.879E+04 /
MB+C2H5<=>C2H6+MBMJ 5.010E+10 0.00 1.340E+04
REV/ 1.292E+11 -0.03 1.420E+04 /
MB+CH3<=>CH4+MBMJ 2.265E+00 3.46 5.481E+03
REV/ 4.924E-01 3.67 1.005E+04 /
MB+CH3O<=>CH3OH+MBMJ 2.175E+11 0.00 4.571E+03
REV/ 1.113E+09 0.44 7.828E+03 /
MB+CH3O2<=>CH3O2H+MBMJ 1.229E+04 2.60 1.391E+04
REV/ 3.297E+04 2.12 -6.560E+02 /
MB+H<=>H2+MBMJ 1.950E+06 2.40 4.471E+03
REV/ 4.644E+02 3.06 7.501E+03 /
MB+HO2<=>H2O2+MBMJ 1.229E+04 2.60 1.391E+04
REV/ 1.695E+03 2.56 9.390E+02 /
MB+O<=>OH+MBMJ 8.280E+05 2.45 2.830E+03
REV/ 1.035E+02 3.09 4.448E+03 /
MB+O2<=>HO2+MBMJ 3.000E+13 0.00 4.964E+04
REV/ 3.749E+10 0.31 -2.019E+03 /
MB+OH<=>H2O+MBMJ 7.020E+07 1.61 -3.500E+01
REV/ 1.779E+05 2.16 1.789E+04 /
BAOJ<=>CO2+NC3H7 4.053E+18 -1.77 2.517E+04
REV/ 1.000E+11 0.00 3.936E+04 /
MB2J<=>C2H5CHCO+CH3O 2.121E+22 -2.29 4.574E+04
REV/ 5.000E+11 0.00 -1.000E+03 /
MB2J<=>MP2D+CH3 6.121E+22 -2.08 4.239E+04
REV/ 1.000E+13 0.00 1.400E+04 /
MB3J<=>C3H6+CH3OCO 8.138E+12 0.35 3.359E+04
REV/ 8.800E+03 2.48 6.130E+03 /
MB4J<=>C2H4+ME2J 2.631E+10 0.84 2.610E+04
REV/ 1.000E+04 2.48 6.130E+03 /
MB2J<=>MB2D+H 9.730E+14 -0.27 3.940E+04
REV/ 2.500E+11 0.51 2.620E+03 /
MB3J<=>MB2D+H 1.340E+11 0.72 3.402E+04
REV/ 2.500E+11 0.51 2.620E+03 /
MB3J<=>MB3D+H 1.112E+11 0.69 3.791E+04
REV/ 4.240E+11 0.51 1.230E+03 /
MB4J<=>MB3D+H 1.529E+12 0.29 3.686E+04
REV/ 2.500E+11 0.51 2.620E+03 /
MBMJ<=>NC3H7CO+CH2O 1.636E+22 -2.33 3.285E+04
REV/ 3.890E+11 0.00 1.090E+04 /
! Methylbutanoate radicals isomerization
MB4J<=>MB2J 1.786E+09 0.80 3.174E+04
REV/ 5.561E+11 0.21 3.956E+04 /
MB4J<=>MB3J 1.652E+10 0.94 3.933E+04
REV/ 7.086E+08 1.34 4.177E+04 /
MB4J<=>MBMJ 4.547E+09 -0.54 1.882E+04
REV/ 5.044E+09 -0.50 1.949E+04 /
MB3J<=>MBMJ 9.256E+10 -0.65 1.390E+04
REV/ 2.394E+12 -1.02 1.213E+04 /
MB3J<=>MB2J 1.414E+10 0.86 3.947E+04
REV/ 1.026E+14 -0.13 4.485E+04 /
MB2J<=>MBMJ 2.807E+11 -0.62 2.615E+04
REV/ 1.000E+09 0.00 1.900E+04 /
! Methylbutenoates reactions
MB2D+CH3<=>C5H7O2+CH4 4.530E-01 3.65 7.154E+03
REV/ 2.529E+01 3.70 2.149E+04 /
MB3D+CH3<=>C5H7O2+CH4 1.510E+00 3.46 5.481E+03
REV/ 4.125E+01 3.48 2.510E+04 /
MB2D+H<=>C5H7O2+H2 6.660E+05 2.54 6.756E+03
REV/ 4.074E+04 3.04 1.956E+04 /
MB3D+H<=>C5H7O2+H2 1.300E+06 2.40 4.471E+03
REV/ 3.891E+04 2.87 2.255E+04 /
MB2D+OH<=>C5H7O2+H2O 5.280E+09 0.97 1.586E+03
REV/ 3.437E+09 1.36 2.928E+04 /
MB3D+OH<=>C5H7O2+H2O 4.680E+07 1.61 -3.500E+01
REV/ 1.491E+07 1.97 3.294E+04 /
MB2D+HO2<=>C5H7O2+H2O2 2.379E+04 2.55 1.649E+04
REV/ 8.424E+05 2.35 1.329E+04 /
MB3D+HO2<=>C5H7O2+H2O2 9.640E+04 2.60 1.391E+04
REV/ 1.670E+06 2.38 1.599E+04 /
C5H7O2+OH<=>MB2D+O 3.150E+04 2.90 1.614E+04
REV/ 9.810E+05 2.43 4.750E+03 /
C5H7O2+OH<=>MB3D+O 8.673E+03 2.90 1.950E+04
REV/ 5.520E+05 2.45 2.830E+03 /
C5H7O2<=>CH2CHCHCO+CH3O 2.500E+13 0.00 4.500E+04
REV/ 3.643E+08 0.48 -3.137E+03 /
MB3OH4J<=>MB3D+OH 1.929E+17 -1.16 3.054E+04
REV/ 2.760E+12 0.00 -1.042E+03 /
MB2OH3J<=>MB2D+OH 4.620E+16 -0.84 2.646E+04
REV/ 5.745E+11 0.18 -1.012E+03 /
MP2OH3J<=>MP2D+OH 7.297E+17 -1.11 2.691E+04
REV/ 2.760E+12 0.00 -1.042E+03 /
MB3OH4OO<=>MB3OH4J+O2 3.851E+18 -1.37 3.480E+04
REV/ 1.000E+12 0.00 -1.100E+03 /
MB2OH3OO<=>MB2OH3J+O2 1.122E+21 -1.95 3.670E+04
REV/ 1.000E+12 0.00 -1.100E+03 /
MP2OH3OO<=>MP2OH3J+O2 4.589E+18 -1.40 3.489E+04
REV/ 1.000E+12 0.00 -1.100E+03 /
MB3OH4OO<=>MP3*O+OH+CH2O 1.000E+12 0.00 2.868E+04
REV/ 0.000E+00 0.00 0.000E+00 /
MB2OH3OO<=>ME2*O+OH+CH3CHO 1.000E+12 0.00 2.868E+04
REV/ 0.000E+00 0.00 0.000E+00 /
MP2OH3OO<=>ME2*O+OH+CH2O 1.000E+12 0.00 2.868E+04
REV/ 0.000E+00 0.00 0.000E+00 /
MB3D+O<=>MP3J+HCO 1.580E+07 1.76 -1.216E+03
REV/ 2.190E+05 1.82 2.776E+04 /
MB2D+O<=>ME2J+CH3CO 1.580E+07 1.76 -1.216E+03
REV/ 1.248E+04 2.46 3.134E+04 /
MP2D+O<=>ME2J+HCO 1.580E+07 1.76 -1.216E+03
REV/ 3.126E+07 1.60 2.871E+04 /
MB3D+O<=>ME2J+CH2CHO 2.505E+07 1.76 7.600E+01
REV/ 8.937E+05 2.04 3.268E+04 /
MB2D+O<=>CH3OCO+CH3CHCHO 5.010E+07 1.76 7.600E+01
REV/ 7.808E+02 2.97 2.250E+04 /
MB2D<=>CH3+MP2D3J 3.221E+20 -1.50 9.007E+04
REV/ 1.000E+13 0.00 0.000E+00 /
MB3D<=>C2H3+ME2J 2.175E+17 -0.54 9.005E+04
REV/ 1.000E+13 0.00 0.000E+00 /
NC3H7CO<=>C2H5CHCO+H 4.658E+10 0.79 4.255E+04
REV/ 2.000E+11 0.51 2.620E+03 /
NC3H7CO<=>CH2CO+C2H5 2.745E+09 1.41 3.583E+04
REV/ 1.000E+04 2.48 6.130E+03 /
C2H5CHCO<=>CH3+C2H3CO 5.378E+17 -0.77 6.902E+04
REV/ 1.000E+13 0.00 0.000E+00 /
CH2CHCHCO+H<=>CJHCHCHCO+H2 4.210E-03 4.62 2.583E+03
REV/ 2.434E-03 4.38 -3.170E+03 /
CH2CHCHCO+OH<=>CJHCHCHCO+H2O 1.010E+13 0.00 5.955E+03
REV/ 2.528E+13 -0.24 1.536E+04 /
CH2CHCHCO+CH3<=>CJHCHCHCO+CH4 3.310E+00 3.70 9.500E+03
REV/ 4.999E+01 3.46 4.227E+03 /
CH2CHCHCO+O<=>CJHCHCHCO+OH 1.200E+11 0.70 8.959E+03
REV/ 3.047E+10 0.46 1.111E+03 /
CH2CHCHCO+HO2<=>CJHCHCHCO+H2O2 8.500E+13 0.00 3.043E+04
REV/ 1.263E+15 -0.57 8.369E+03 /
CJHCHCHCO<=>C2H2+HCCO 7.623E+46 -9.64 6.102E+04
REV/ 1.610E+40 -8.58 2.033E+04 /
CH2CHCHCO<=>C2H3+HCCO 1.895E+20 -0.82 1.120E+05
REV/ 8.000E+12 0.00 0.000E+00 /
CH2CHCHCO+H<=>CO+C3H5-A 1.100E+13 0.00 3.400E+03
REV/ 8.133E+09 0.74 4.605E+04 /
CH2CHCHCO+H<=>C2H4+HCCO 1.100E+13 0.00 3.400E+03
REV/ 1.288E+08 0.65 -1.823E+03 /
CH2CHCHCO+OH<=>HCCO+CH3CHO 3.730E+12 0.00 -1.013E+03
REV/ 1.927E+07 0.96 5.590E+02 /
CH2CHCHCO+OH<=>CH3CHCHO+CO 3.730E+12 0.00 -1.013E+03
REV/ 1.758E+10 0.88 4.242E+04 /
MB4*O<=>HCO+MP3J 2.046E+20 -1.22 8.224E+04
REV/ 1.000E+13 0.00 0.000E+00 /
MBM*O<=>NC3H7+CHOOCO 2.512E+25 -1.85 8.111E+04
REV/ 1.000E+13 0.00 0.000E+00 /
MB2J+HO2<=>OH+MB2O 2.000E+13 0.00 -1.000E+03
REV/ 8.912E+14 -0.38 2.129E+04 /
MB3J+HO2<=>OH+MB3O 2.000E+13 0.00 -1.000E+03
REV/ 1.256E+18 -1.18 2.781E+04 /
MB4J+HO2<=>OH+MB4O 2.000E+13 0.00 -1.000E+03
REV/ 8.347E+15 -0.53 2.588E+04 /
MBMJ+HO2<=>OH+MBMO 2.000E+13 0.00 -1.000E+03
REV/ 1.537E+16 -0.57 3.729E+04 /
MB2J+CH3O2<=>CH3O+MB2O 2.000E+13 0.00 -1.000E+03
REV/ 5.575E+13 -0.08 2.553E+04 /
MB3J+CH3O2<=>CH3O+MB3O 2.000E+13 0.00 -1.000E+03
REV/ 7.858E+16 -0.88 3.205E+04 /
MB4J+CH3O2<=>CH3O+MB4O 2.000E+13 0.00 -1.000E+03
REV/ 5.221E+14 -0.24 3.012E+04 /
MBMJ+CH3O2<=>CH3O+MBMO 2.000E+13 0.00 -1.000E+03
REV/ 9.615E+14 -0.27 4.153E+04 /
MB2J+C2H5O2<=>C2H5O+MB2O 7.000E+12 0.00 -1.000E+03
REV/ 4.402E+15 -0.93 2.670E+04 /
MB3J+C2H5O2<=>C2H5O+MB3O 7.000E+12 0.00 -1.000E+03
REV/ 6.205E+18 -1.73 3.322E+04 /
MB4J+C2H5O2<=>C2H5O+MB4O 7.000E+12 0.00 -1.000E+03
REV/ 4.123E+16 -1.09 3.129E+04 /
MBMJ+C2H5O2<=>C2H5O+MBMO 7.000E+12 0.00 -1.000E+03
REV/ 7.593E+16 -1.13 4.270E+04 /
MB3J+IC3H7O2<=>IC3H7O+MB3O 7.000E+12 0.00 -1.000E+03
REV/ 1.162E+15 -0.36 3.029E+04 /
MB4J+IC3H7O2<=>IC3H7O+MB4O 7.000E+12 0.00 -1.000E+03
REV/ 7.722E+12 0.28 2.836E+04 /
MBMJ+IC3H7O2<=>IC3H7O+MBMO 7.000E+12 0.00 -1.000E+03
REV/ 1.422E+13 0.24 3.977E+04 /
MB2J+NC3H7O2<=>NC3H7O+MB2O 7.000E+12 0.00 -1.000E+03
REV/ 3.827E+13 -0.25 2.523E+04 /
MB3J+NC3H7O2<=>NC3H7O+MB3O 7.000E+12 0.00 -1.000E+03
REV/ 5.394E+16 -1.05 3.175E+04 /
MB4J+NC3H7O2<=>NC3H7O+MB4O 7.000E+12 0.00 -1.000E+03
REV/ 3.584E+14 -0.40 2.982E+04 /
MBMJ+NC3H7O2<=>NC3H7O+MBMO 7.000E+12 0.00 -1.000E+03
REV/ 6.600E+14 -0.44 4.123E+04 /
MB4O<=>CH2O+MP3J 6.777E+20 -2.29 1.624E+04
REV/ 5.000E+10 0.00 3.496E+03 /
MB3O<=>CH3CHO+ME2J 2.832E+20 -2.26 7.853E+03
REV/ 9.330E+10 0.00 3.943E+03 /
MB2O<=>ME2*O+C2H5 8.940E+21 -2.42 1.886E+04
REV/ 3.330E+10 0.00 1.497E+03 /
MBMO<=>MBM*O+H 3.690E+13 -0.35 2.824E+04
REV/ 4.000E+12 0.00 6.260E+03 /
MB4O<=>MB4*O+H 9.971E+14 -0.49 2.306E+04
REV/ 4.000E+12 0.00 6.260E+03 /
MB3O<=>MP3*O+CH3 3.912E+20 -2.17 1.871E+04
REV/ 5.000E+10 0.00 8.074E+03 /
MB2O<=>C2H5CHO+CH3OCO 4.199E+19 -1.72 1.329E+04
REV/ 9.330E+10 0.00 3.943E+03 /
MBMO<=>CH2O+BAOJ 2.383E+22 -2.45 2.540E+04
REV/ 3.890E+11 0.00 2.485E+03 /
BAOJ<=>BA4J 2.000E+11 0.00 1.650E+04
REV/ 4.656E+10 0.00 2.529E+04 /
BA4J<=>C2H4+CH2COOH 5.973E+08 1.48 2.659E+04
REV/ 8.800E+03 2.48 6.130E+03 /
MBM*O+H<=>MBMJ*O+H2 4.000E+13 0.00 4.200E+03
REV/ 6.919E+12 -0.01 1.121E+04 /
MBM*O+OH<=>MBMJ*O+H2O 2.690E+10 0.76 -3.400E+02
REV/ 2.015E+10 0.75 2.182E+04 /
MBM*O+O<=>MBMJ*O+OH 5.000E+12 0.00 1.790E+03
REV/ 3.798E+11 -0.01 6.705E+03 /
MBM*O+CH3<=>MBMJ*O+CH4 1.700E+12 0.00 8.440E+03
REV/ 7.682E+12 -0.01 1.593E+04 /
MBM*O+HO2<=>MBMJ*O+H2O2 2.800E+12 0.00 1.360E+04
REV/ 1.245E+13 -0.33 4.302E+03 /
MBMJ*O<=>BAOJ+CO 3.955E+20 -2.06 2.202E+04
REV/ 1.500E+11 0.00 3.000E+03 /
MB4*O+H<=>MB4J*O+H2 4.000E+13 0.00 4.200E+03
REV/ 5.798E+12 0.00 2.055E+04 /
MB4*O+OH<=>MB4J*O+H2O 2.690E+10 0.76 -3.400E+02
REV/ 1.688E+10 0.76 3.116E+04 /
MB4*O+O<=>MB4J*O+OH 5.000E+12 0.00 1.790E+03
REV/ 3.183E+11 0.00 1.604E+04 /
MB4*O+CH3<=>MB4J*O+CH4 1.700E+12 0.00 8.440E+03
REV/ 6.437E+12 0.00 2.527E+04 /
MB4*O+HO2<=>MB4J*O+H2O2 2.800E+12 0.00 1.360E+04
REV/ 1.043E+13 -0.33 1.364E+04 /
MB4J*O<=>MP3J+CO 6.785E+16 -1.22 1.159E+04
REV/ 1.500E+11 0.00 3.000E+03 /
CH3CHOCHO<=>CH3CHO+HCO 3.980E+13 0.00 9.700E+03
REV/ 4.335E+05 1.72 8.282E+03 /
CH3CHCHO<=>C2H3CHO+H 3.515E+15 -0.51 4.106E+04
REV/ 6.500E+12 0.00 2.900E+03 /
CH3CHCHO<=>CH3CHCO+H 1.135E+16 -0.66 4.031E+04
REV/ 5.000E+12 0.00 1.200E+03 /
CH3CHCHO+H2<=>C2H5CHO+H 2.160E+05 2.38 1.899E+04
REV/ 4.309E+04 2.63 5.265E+03 /
CH3CHCHO+O2<=>CH3CHCO+HO2 1.810E+11 0.00 1.840E+03
REV/ 2.731E+10 -0.01 1.269E+04 /
CH3CHCHO+O2<=>C2H3CHO+HO2 2.725E+11 0.00 7.240E+03
REV/ 1.726E+11 -0.16 1.904E+04 /
CH3CHCHO+O2<=>CH3CHO+CO+OH 3.620E+10 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
CH3CHCHO+HO2<=>C2H5CHO+O2 7.350E+12 0.00 1.310E+03
REV/ 8.071E+13 -0.08 4.507E+04 /
CH3CHCHO+HO2<=>CH3CHOCHO+OH 9.640E+12 0.00 0.000E+00
REV/ 1.552E+16 -0.96 2.174E+04 /
CH2COOH<=>CH2CO+OH 1.690E+18 -1.18 5.372E+04
REV/ 2.600E+12 0.00 -6.140E+02 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLHEXANOATE MH REACTION SUBSET
! DIEVART ET AL.
!
! H abstraction reactions added 10-19-2011
! UFD reactions added 10-19-2011
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MH<=>MH6J+H 1.962E+17 -0.372 101199.4
REV/ 1.000E+14 0.000 0.0 /
MH<=>MH5J+H 8.037E+18 -0.820 98707.3
REV/ 1.000E+14 0.000 0.0 /
MH<=>MH4J+H 1.465E+19 -0.934 98733.4
REV/ 1.000E+14 0.000 0.0 /
MH<=>MH3J+H 5.164E+18 -0.791 98764.6
REV/ 1.000E+14 0.000 0.0 /
MH<=>MH2J+H 3.338E+14 0.297 93265.9
REV/ 1.000E+14 0.000 0.0 /
MH<=>MHMJ+H 1.818E+14 0.476 99855.0
REV/ 1.000E+14 0.000 0.0 /
MH(+M)<=>CH3+HAOJ(+M) 1.391E+23 -2.021 87995.1
!REV / 9.999E+12 0.000 0.0 /
LOW / 1.039E+87 -19.700 94725.8 /
TROE / 0.468 465.8 479.2 4446.9 /
MH(+M)<=>CH3O+NC5H11CO(+M) 4.937E+21 -1.425 98849.6
!REV / 3.412E+09 0.950 -1287.0 /
LOW / 1.122E+59 -11.919 88022.9 /
TROE / 0.769 608.0 534.4 3358.6 /
MH(+M)<=>CH3OCO+C5H11-1(+M) 6.040E+22 -1.803 92769.0
!REV / 6.642E+11 0.310 50.0 /
LOW / 2.292E+75 -16.484 90732.7 /
TROE / 0.489 468.1 504.7 3878.3 /
MH(+M)<=>ME2J+PC4H9(+M) 4.948E+22 -1.931 86569.7
!REV / 9.932E+12 0.000 0.0 /
LOW / 2.407E+86 -19.623 90650.0 /
TROE / 0.455 452.1 447.7 4480.2 /
MH(+M)<=>MP3J+NC3H7(+M) 2.829E+24 -2.250 88753.9
!REV / 8.000E+12 0.000 0.0 /
LOW / 2.726E+84 -18.941 90732.1 /
TROE / 0.489 471.7 445.7 4297.0 /
MH(+M)<=>MB4J+C2H5(+M) 3.271E+24 -2.282 88805.8
!REV / 8.000E+12 0.000 0.0 /
LOW / 5.994E+83 -18.777 90265.1 /
TROE / 0.091 462.3 458.5 4252.1 /
MH(+M)<=>MF5J+CH3(+M) 4.399E+18 -0.831 87022.4
!REV / 1.250E+09 0.940 -2800.0 /
LOW / 1.422E+81 -18.201 90447.9 /
TROE / 0.846 449.0 456.5 4434.0 /
MH(+M)<=>ME+C4H8-1(+M) 4.000E+12 0.000 68000.0
!REV / 6.945E+03 2.010 47318.4 /
LOW / 4.307E+93 -22.227 80033.5 /
TROE / 0.471 419.2 415.1 6157.2 /
MH+C2H5<=>C2H6+MHMJ 5.0100E+10 0.000 13400.0 ! from MB+C2H5<=>MBMJ+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3<=>CH4+MHMJ 2.2650E+00 3.460 5481.0 ! from MB+CH3<=>MBMJ+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O<=>CH3OH+MHMJ 2.1750E+11 0.000 4571.0 ! from MB+CH3o<=>MBMJ+CH3oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O2<=>CH3O2H+MHMJ 1.2290E+04 2.600 13910.0 ! from MB+CH3o2<=>MBMJ+CH3o2h Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+H<=>H2+MHMJ 1.9500E+06 2.400 4471.0 ! from MB+H<=>MBMJ+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+HO2<=>H2O2+MHMJ 1.2290E+04 2.600 13910.0 ! from MB+Ho2<=>MBMJ+H2o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O<=>OH+MHMJ 8.2800E+05 2.450 2830.0 ! from MB+o<=>MBMJ+oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O2<=>HO2+MHMJ 3.0000E+13 0.000 49640.0 ! from MB+o2<=>MBMJ+Ho2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+OH<=>H2O+MHMJ 7.0200E+07 1.610 -35.0 ! from MB+oh<=>MBMJ+H2o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+C2H3<=>C2H4+MH2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+C2H5<=>C2H6+MH2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3<=>CH4+MH2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O<=>CH3OH+MH2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O2<=>CH3O2H+MH2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+H<=>H2+MH2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+HO2<=>H2O2+MH2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O<=>OH+MH2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O2<=>HO2+MH2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+OH<=>H2O+MH2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+C2H5<=>C2H6+MH3J 5.000E+10 0.000 10400.0
MH+CH3<=>CH4+MH3J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O<=>CH3OH+MH3J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O2<=>CH3O2H+MH3J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MH+H<=>H2+MH3J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+HO2<=>H2O2+MH3J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MH+O<=>OH+MH3J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+O2<=>HO2+MH3J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+OH<=>H2O+MH3J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+C2H5<=>C2H6+MH4J 5.000E+10 0.000 10400.0
MH+CH3<=>CH4+MH4J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O<=>CH3OH+MH4J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O2<=>CH3O2H+MH4J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MH+H<=>H2+MH4J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+HO2<=>H2O2+MH4J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MH+O<=>OH+MH4J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+O2<=>HO2+MH4J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+OH<=>H2O+MH4J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+C2H5<=>C2H6+MH5J 5.000E+10 0.000 10400.0
MH+CH3<=>CH4+MH5J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O<=>CH3OH+MH5J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O2<=>CH3O2H+MH5J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MH+H<=>H2+MH5J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+HO2<=>H2O2+MH5J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MH+O<=>OH+MH5J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+O2<=>HO2+MH5J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+OH<=>H2O+MH5J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+C2H5<=>C2H6+MH6J 5.010E+10 0.000 13400.0 ! from MB+C2H5<=>MB4J+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3<=>CH4+MH6J 4.530E-01 3.650 7154.0 ! from MB+CH3<=>MB4J+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O<=>CH3OH+MH6J 2.169E+11 0.000 6458.0 ! from MB+CH3o<=>MB4J+CH3o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O2<=>CH3O2H+MH6J 2.022E+04 2.550 16490.0 ! from MB+CH3o2<=>MB4J+CH3o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+H<=>H2+MH6J 6.660E+05 2.540 6756.0 ! from MB+H<=>MB4J+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+HO2<=>H2O2+MH6J 2.022E+04 2.550 16490.0 ! from MB+Ho2<=>MB4J+H2o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O<=>OH+MH6J 9.810E+05 2.430 4750.0 ! from MB+o<=>MB4J+oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O2<=>HO2+MH6J 3.000E+13 0.000 52290.0 ! from MB+o2<=>MB4J+Ho2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+OH<=>H2O+MH6J 5.280E+09 0.970 1586.0 ! from MB+oh<=>MB4J+H2o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH6J<=>C2H4+MB4J 5.794E+12 0.424 29232.2 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MH5J<=>C3H6+MP3J 7.026E+11 0.694 29154.4 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MH4J<=>C4H8-1+ME2J 3.886E+09 1.192 27064.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MH4J<=>CH3+MF4D 1.924E+14 -0.247 32159.4 ! calculated from reverse constant
REV / 1.760E+04 2.480 6130.0 /
MH3J<=>C5H10-1+CH3OCO 3.274E+11 0.809 33113.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MH3J<=>C2H5+MB3D 4.994E+11 0.745 30408.8 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MH2J<=>NC3H7+MP2D 1.207E+25 -2.640 41304.3 ! calculated from reverse constant
REV / 1.000E+13 0.000 14000.0 /
MH2J<=>CH3O+C4H9CHCO 5.649E+22 -2.411 45787.4 ! calculated from reverse constant
REV / 5.000E+11 0.000 -1000.0 /
MHMJ<=>CH2O+NC5H11CO 2.362E+25 -3.267 33477.8 ! calculated from reverse constant
REV / 3.890E+11 0.000 10900.0 /
HAOJ<=>CO2+C5H11-1 3.050E+18 -1.748 25308.8
REV/ 1.000E+11 0.000 39360.0 /
MH6J<=>MH5J 3.560E+10 0.880 37300.0 ! Matheu 2003 1,2 H shift p->s
MH6J<=>MH4J 3.800E+10 0.670 36600.0 ! Matheu 2003 1,3 H shift p->s
MH6J<=>MH3J 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift p->s
MH2J<=>MH6J 3.670E+12 -0.670 10500.0 ! Orme 2006 1,5 h-shift t->p
MH5J<=>MH4J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MH5J<=>MH3J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MH5J<=>MH2J 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift assumed like s->t
MH4J<=>MH3J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MH4J<=>MH2J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MH4J<=>MHMJ 4.547E+09 -0.540 18820.0 ! idem MB4J<=>MBMJ
MH3J<=>MH2J 1.414E+10 0.860 39470.0 ! idem MB3J<=>MB2J
MH3J<=>MHMJ 9.256E+10 -0.650 13900.0 ! idem MB3J<=>MBMJ
MH2J<=>MHMJ 2.807E+11 -0.620 26150.0 ! idem MB2J<=>MBMJ
MH2J<=>H+MH2D 8.751E+13 -0.234 39446.7
REV / 2.500E+11 0.510 2620.0 /
MH3J<=>H+MH2D 5.656E+09 0.854 33948.0
REV / 2.500E+11 0.510 2620.0 /
MH3J<=>H+MH3D 1.368E+11 0.549 36495.6
REV / 2.500E+11 0.510 2620.0 /
MH4J<=>H+MH3D 4.822E+10 0.692 36526.8
REV / 2.500E+11 0.510 2620.0 /
MH4J<=>H+MH4D 8.142E+10 0.605 35332.7
REV / 2.500E+11 0.510 2620.0 /
MH5J<=>H+MH4D 1.484E+11 0.491 35358.8
REV / 2.500E+11 0.510 2620.0 /
MH5J<=>H+MH5D 4.525E+10 0.708 36784.3
REV / 4.240E+11 0.510 1230.0 /
MH6J<=>H+MH5D 1.093E+12 0.261 35682.2
REV / 2.500E+11 0.510 2620.0 /
! Methyl Hexenaotes
MH5D+C2H3<=>C2H4+MH5D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MH5D+C2H5<=>C2H6+MH5D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MH5D+CH3<=>CH4+MH5D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MH5D+CH3O<=>CH3OH+MH5D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MH5D+CH3O2<=>CH3O2H+MH5D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MH5D+H<=>H2+MH5D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MH5D+HO2<=>H2O2+MH5D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MH5D+O<=>OH+MH5D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MH5D+O2<=>HO2+MH5D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MH5D+OH<=>H2O+MH5D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MH5D+C2H3<=>C2H4+MH5D4J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MH5D+C2H5<=>C2H6+MH5D4J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MH5D+CH3<=>CH4+MH5D4J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MH5D+H<=>H2+MH5D4J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MH5D+HO2<=>H2O2+MH5D4J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MH5D+O<=>OH+MH5D4J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MH5D+O2<=>HO2+MH5D4J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MH5D+OH<=>H2O+MH5D4J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
!!!!!
MH4D+C2H3<=>C2H4+MH4D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MH4D+C2H5<=>C2H6+MH4D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MH4D+CH3<=>CH4+MH4D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MH4D+CH3O<=>CH3OH+MH4D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MH4D+CH3O2<=>CH3O2H+MH4D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MH4D+H<=>H2+MH4D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MH4D+HO2<=>H2O2+MH4D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MH4D+O<=>OH+MH4D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MH4D+O2<=>HO2+MH4D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MH4D+OH<=>H2O+MH4D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MH4D+C2H3<=>C2H4+MH5D4J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MH4D+C2H5<=>C2H6+MH5D4J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MH4D+CH3<=>CH4+MH5D4J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MH4D+H<=>H2+MH5D4J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MH4D+HO2<=>H2O2+MH5D4J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MH4D+O<=>OH+MH5D4J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MH4D+O2<=>HO2+MH5D4J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MH4D+OH<=>H2O+MH5D4J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MH4D+C2H3<=>C2H4+MH4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MH4D+C2H5<=>C2H6+MH4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MH4D+CH3<=>CH4+MH4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MH4D+H<=>H2+MH4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MH4D+HO2<=>H2O2+MH4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MH4D+O<=>OH+MH4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MH4D+O2<=>HO2+MH4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MH4D+OH<=>H2O+MH4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
!!!!
MH3D+C2H3<=>C2H4+MH4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MH3D+C2H5<=>C2H6+MH4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MH3D+CH3<=>CH4+MH4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MH3D+H<=>H2+MH4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MH3D+HO2<=>H2O2+MH4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MH3D+O<=>OH+MH4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MH3D+O2<=>HO2+MH4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MH3D+OH<=>H2O+MH4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MH3D+C2H3<=>C2H4+MH3D2J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MH3D+C2H5<=>C2H6+MH3D2J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MH3D+CH3<=>CH4+MH3D2J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MH3D+H<=>H2+MH3D2J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MH3D+HO2<=>H2O2+MH3D2J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MH3D+O<=>OH+MH3D2J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MH3D+O2<=>HO2+MH3D2J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MH3D+OH<=>H2O+MH3D2J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
!!!!!
MH2D+C2H3<=>C2H4+MH3D2J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MH2D+C2H5<=>C2H6+MH3D2J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MH2D+CH3<=>CH4+MH3D2J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MH2D+H<=>H2+MH3D2J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MH2D+HO2<=>H2O2+MH3D2J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MH2D+O<=>OH+MH3D2J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MH2D+O2<=>HO2+MH3D2J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MH2D+OH<=>H2O+MH3D2J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MH5D<=>C3H5-A+MP3J 9.512E+21 -1.766 75368.9
REV / 1.000E+13 0.000 0.0 /
MH4D<=>C4H71-3+ME2J 1.134E+20 -1.514 73424.9
REV / 1.000E+13 0.000 0.0 /
MH3D<=>C5H91-3+CH3OCO 5.554E+21 -1.845 78498.4
REV / 1.000E+13 0.000 0.0 /
MH2D<=>C2H5+C5H7O2 4.978E+23 -2.333 78480.0
REV / 1.000E+13 0.000 0.0 /
!MF3D2J<=>H+MF2D4D 4.893E+01 2.508 50091.1
!REV / 2.500E+11 0.510 2620.0 /
!MF4D2J<=>H+MF2D4D 4.659E+05 3.506 33492.5
!REV / 2.500E+11 0.510 2620.0 /
!MF4D3J<=>H+MF2D4D 4.153E+03 4.454 40816.9
!REV / 2.500E+11 0.510 2620.0 /
!MF3D2J<=>CH3O+CH3CHCHCHCO 1.790E+11 -1.268 50853.6
!REV / 5.000E+11 0.000 -1000.0 /
MH5D2J<=>MP2D+C3H5-A 1.529E+13 0.406 19928.7
REV / 8.800E+03 2.480 6130.0 /
MH5D4J<=>C4H6+ME2J 1.158E+12 0.840 36172.5
REV / 1.600E+04 2.480 6130.0 /
MH4D3J<=>C5H81-3+CH3OCO 8.148E+11 0.944 40427.6
REV / 8.800E+03 2.480 6130.0 /
MH4D2J<=>MP2D+C3H5-S 1.396E+15 0.071 46256.8
REV / 8.800E+03 2.480 6130.0 /
MH3D2J<=>MF2D4D+CH3 9.033E+09 2.669 37395.8
REV / 8.800E+03 2.480 6130.0 /
MH5D+OH<=>CH2O+MF5J 1.000E+11 0.000 -4000.0 !
MH5D+OH<=>CH3+MF5*O 1.000E+11 0.000 -4000.0 !
MH4D+OH<=>CH3CHO+MB4J 1.000E+11 0.000 -4000.0 !
MH4D+OH<=>C2H5+MB4*O 1.000E+11 0.000 -4000.0 !
MH3D+OH<=>C2H5CHO+MP3J 1.000E+11 0.000 -4000.0 !
MH3D+OH<=>NC3H7+MP3*O 1.000E+11 0.000 -4000.0 !
MH3D+OH<=>NC3H7CHO+ME2J 1.000E+11 0.000 -4000.0 !
MH3D+OH<=>PC4H9+ME2*O 1.000E+11 0.000 -4000.0 !
MH5D+O=>HCO+MF5J 1.580E+07 1.760 -1216.0 !
MH5D+O=>CH3+MF5J*O 1.580E+07 1.760 -1216.0 !
MH4D+O=>CH3CO+MB4J 1.580E+07 1.760 -1216.0 !
MH4D+O=>C2H5+MB4J*O 1.580E+07 1.760 -1216.0 !
MH3D+O=>C2H5CO+MP3J 1.580E+07 1.760 -1216.0 !
MH3D+O=>NC3H7+MP3J*O 1.580E+07 1.760 -1216.0 !
MH2D+O=>NC3H7CO+ME2J 1.580E+07 1.760 -1216.0 !
MH2D+O=>PC4H9+ME2J*O 1.580E+07 1.760 -1216.0 !
MH6*O+H<=>MH6J*O+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MH6*O+O<=>MH6J*O+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MH6*O+OH<=>MH6J*O+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MH6*O+CH3<=>MH6J*O+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MH6*O+HO2<=>MH6J*O+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MH6J*O<=>MF5J+CO 1.000E+10 0.000 9600.0 ! idem NC3H7CO
MH3D5D+OH<=>CH2O+MF4D3J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MH3D5D+OH<=>C2H3CHO+MP3J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MH3D5D+O<=>HCO+MF4D3J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MH3D5D+O<=>C2H3CO+MP3J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPENTANOATE MF REACTION SUBSET
! DIEVART ET AL.
!
! H abstraction reactions added 10-19-2011
! UFD reactions added 10-19-2011
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MF<=>H+MF5J 1.909E+17 -0.366 101218.0
REV / 1.000E+14 0.000 0.0 /
MF<=>H+MF4J 9.942E+18 -0.844 98778.3
REV / 1.000E+14 0.000 0.0 /
MF<=>H+MF3J 1.926E+19 -0.965 98826.0
REV / 1.000E+14 0.000 0.0 /
MF<=>H+MF2J 4.100E+14 0.274 93335.0
REV / 1.000E+14 0.000 0.0 /
MF<=>H+MFMJ 2.193E+14 0.454 99924.3
REV / 1.000E+14 0.000 0.0 /
MF(+M)<=>CH3+FAOJ(+M) 1.255E+22 -2.023 87992.0
LOW / 3.453E+86 -19.858 94735.7 /
TROE / 0.148 446.9 436.6 4777.6 /
MF(+M)<=>CH3O+NC4H9CO(+M) 4.059E+21 -1.396 98842.0
LOW / 5.696E+71 -15.452 98595.9 /
TROE / 0.805 552.3 555.5 3617.3 /
MF(+M)<=>CH3OCO+PC4H9(+M) 9.215E+22 -1.855 92192.0
LOW / 6.050E+64 -13.926 69916.0 /
TROE / 0.412 29.0 17.0 4876.1 /
MF(+M)<=>ME2J+NC3H7(+M) 4.856E+22 -1.923 86654.0
LOW / 8.884E+89 -20.580 93473.4 /
TROE / 0.093 429.0 385.1 5001.1 /
MF(+M)<=>MP3J+C2H5(+M) 3.212E+24 -2.292 88937.0
LOW / 8.492E+87 -19.912 93894.2 /
TROE / 0.185 441.6 447.9 4768.1 /
MF(+M)<=>MB4J+CH3(+M) 9.632E+18 -0.927 87058.0
LOW / 2.799E+84 -19.099 92305.4 /
TROE / 0.090 431.6 305.6 4981.6 /
MF(+M)<=>ME+C3H6(+M) 4.000E+12 0.000 68000.0
LOW / 5.454E+96 -23.022 81501.3 /
TROE / 0.466 377.4 389.1 6969.9 /
MF+C2H3<=>C2H4+MF5J 5.010E+11 0.000 18000.0
MF+C2H5<=>C2H6+MF5J 5.010E+10 0.000 13400.0
MF+CH3<=>CH4+MF5J 4.530E-01 3.650 7154.0
MF+CH3O<=>CH3OH+MF5J 2.169E+11 0.000 6458.0
MF+CH3O2<=>CH3O2H+MF5J 2.022E+04 2.550 16490.0
MF+H<=>H2+MF5J 6.660E+05 2.540 6756.0
MF+HO2<=>H2O2+MF5J 2.022E+04 2.550 16490.0
MF+O<=>OH+MF5J 9.810E+05 2.430 4750.0
MF+O2<=>HO2+MF5J 3.000E+13 0.000 52290.0
MF+OH<=>H2O+MF5J 5.280E+09 0.970 1586.0
MF+C2H3<=>C2H4+MF4J 4.000E+11 0.000 16800.0
MF+C2H5<=>C2H6+MF4J 5.000E+10 0.000 10400.0
MF+CH3<=>CH4+MF4J 1.510E+00 3.460 5481.0
MF+CH3O<=>CH3OH+MF4J 1.450E+11 0.000 4571.0
MF+CH3O2<=>CH3O2H+MF4J 8.194E+03 2.600 13910.0
MF+H<=>H2+MF4J 1.300E+06 2.400 4471.0
MF+HO2<=>H2O2+MF4J 8.194E+03 2.600 13910.0
MF+O<=>OH+MF4J 5.520E+05 2.450 2830.0
MF+O2<=>HO2+MF4J 2.000E+13 0.000 49640.0
MF+OH<=>H2O+MF4J 4.680E+07 1.610 -35.0
MF+C2H3<=>C2H4+MF3J 4.000E+11 0.000 16800.0
MF+C2H5<=>C2H6+MF3J 5.000E+10 0.000 10400.0
MF+CH3<=>CH4+MF3J 1.510E+00 3.460 5481.0
MF+CH3O<=>CH3OH+MF3J 1.450E+11 0.000 4571.0
MF+CH3O2<=>CH3O2H+MF3J 8.194E+03 2.600 13910.0
MF+H<=>H2+MF3J 1.300E+06 2.400 4471.0
MF+HO2<=>H2O2+MF3J 8.194E+03 2.600 13910.0
MF+O<=>OH+MF3J 5.520E+05 2.450 2830.0
MF+O2<=>HO2+MF3J 2.000E+13 0.000 49640.0
MF+OH<=>H2O+MF3J 4.680E+07 1.610 -35.0
MF+C2H3<=>C2H4+MF2J 4.000E+11 0.000 14300.0
MF+C2H5<=>C2H6+MF2J 2.000E+11 0.000 7900.0
MF+CH3<=>CH4+MF2J 1.203E-09 6.360 893.0
MF+CH3O<=>CH3OH+MF2J 4.580E+10 0.000 2873.0
MF+CH3O2<=>CH3O2H+MF2J 6.137E+03 2.550 10530.0
MF+H<=>H2+MF2J 1.202E+06 2.400 2583.0
MF+HO2<=>H2O2+MF2J 6.137E+03 2.550 10530.0
MF+O<=>OH+MF2J 7.660E+05 2.410 11400.0
MF+O2<=>HO2+MF2J 2.000E+13 0.000 48200.0
MF+OH<=>H2O+MF2J 1.146E+11 0.510 63.0
MF+C2H3<=>C2H4+MFMJ 5.010E+11 0.000 1800.0
MF+C2H5<=>C2H6+MFMJ 5.010E+10 0.000 13400.0
MF+CH3<=>CH4+MFMJ 2.265E+00 3.460 5481.0
MF+CH3O<=>CH3OH+MFMJ 2.175E+11 0.000 4571.0
MF+CH3O2<=>CH3O2H+MFMJ 1.229E+04 2.600 13910.0
MF+H<=>H2+MFMJ 1.950E+06 2.400 4471.0
MF+HO2<=>H2O2+MFMJ 1.229E+04 2.600 13910.0
MF+O<=>OH+MFMJ 8.280E+05 2.450 2830.0
MF+O2<=>HO2+MFMJ 3.000E+13 0.000 49640.0
MF+OH<=>H2O+MFMJ 7.020E+07 1.610 -35.0
MF5J<=>C2H4+MP3J 5.845E+12 0.408 29345.0 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MF4J<=>C3H6+ME2J 7.852E+09 1.045 26983.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MF3J<=>C4H8-1+CH3OCO 8.231E+10 0.989 33263.8 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MF3J<=>CH3+MB3D 5.047E+09 1.333 31399.8 ! calculated from reverse constant
REV / 1.760E+04 2.480 6130.0 /
MF2J<=>C2H5+MP2D 1.115E+25 -2.658 41418.6 ! calculated from reverse constant
REV / 1.000E+13 0.000 14000.0 /
MF2J<=>CH3O+C3H7CHCO 4.486E+22 -2.384 45733.2 ! calculated from reverse constant
REV / 5.000E+11 0.000 -1000.0 /
MFMJ<=>CH2O+NC4H9CO 1.609E+25 -3.218 33400.8 ! calculated from reverse constant
REV / 3.890E+11 0.000 10900.0 /
FAOJ<=>CO2+PC4H9 5.157E+19 -1.798 25454.8
REV / 1.000E+11 0.000 39360.0 /
MF5J<=>MF4J 3.560E+10 0.880 37300.0 ! Matheu 2003 1,2 H shift p->s
MF5J<=>MF3J 3.800E+10 0.670 36600.0 ! Matheu 2003 1,3 H shift p->s
MF5J<=>MF2J 7.850E+11 -0.120 18300.0 ! Matheu, 2003 1,4 h-shift p->t
MF4J<=>MF3J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MF4J<=>MF2J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MF4J<=>MFMJ 4.547E+09 -0.540 18820.0 ! idem MB4J<=>MBMJ
MF3J<=>MF2J 1.414E+10 0.860 39470.0 ! idem MB3J<=>MB2J
MF3J<=>MFMJ 9.256E+10 -0.650 13900.0 ! idem MB3J<=>MBMJ
MF2J<=>MFMJ 2.807E+11 -0.620 26150.0 ! idem MB2J<=>MBMJ
! MethylPentenoate Species
MF4D+C2H3<=>C2H4+MF4D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MF4D+C2H5<=>C2H6+MF4D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MF4D+CH3<=>CH4+MF4D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MF4D+CH3O<=>CH3OH+MF4D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MF4D+CH3O2<=>CH3O2H+MF4D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MF4D+H<=>H2+MF4D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MF4D+HO2<=>H2O2+MF4D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MF4D+O<=>OH+MF4D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MF4D+O2<=>HO2+MF4D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MF4D+OH<=>H2O+MF4D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MF4D+C2H3<=>C2H4+MF4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MF4D+C2H5<=>C2H6+MF4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MF4D+CH3<=>CH4+MF4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MF4D+H<=>H2+MF4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MF4D+HO2<=>H2O2+MF4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MF4D+O<=>OH+MF4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MF4D+O2<=>HO2+MF4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MF4D+OH<=>H2O+MF4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MF3D+C2H3<=>C2H4+MF3D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MF3D+C2H5<=>C2H6+MF3D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MF3D+CH3<=>CH4+MF3D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MF3D+CH3O<=>CH3OH+MF3D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MF3D+CH3O2<=>CH3O2H+MF3D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MF3D+H<=>H2+MF3D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MF3D+HO2<=>H2O2+MF3D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MF3D+O<=>OH+MF3D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MF3D+O2<=>HO2+MF3D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MF3D+OH<=>H2O+MF3D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MF3D+C2H3<=>C2H4+MF4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MF3D+C2H5<=>C2H6+MF4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MF3D+CH3<=>CH4+MF4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MF3D+H<=>H2+MF4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MF3D+HO2<=>H2O2+MF4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MF3D+O<=>OH+MF4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MF3D+O2<=>HO2+MF4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MF3D+OH<=>H2O+MF4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MF2D+C2H3<=>C2H4+MF3D2J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MF2D+C2H5<=>C2H6+MF3D2J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MF2D+CH3<=>CH4+MF3D2J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MF2D+H<=>H2+MF3D2J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MF2D+HO2<=>H2O2+MF3D2J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MF2D+O<=>OH+MF3D2J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MF2D+O2<=>HO2+MF3D2J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MF2D+OH<=>H2O+MF3D2J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MF4D<=>C3H5-A+ME2J 6.491E+14 0.196 71372.0
REV / 1.000E+13 0.000 0.0 /
MF2D<=>CH3+C5H7O2 7.231E+16 -0.340 77724.7
REV/ 1.000E+13 0.000 0.0 /
MF4D<=>C4H71-4+CH3OCO 2.554E+19 -0.596 90853.5
REV / 1.000E+13 0.000 0.0 /
MF3D<=>C4H71-3+CH3OCO 3.800E+12 -1.570 83274.6
REV / 1.000E+13 0.000 0.0 /
MF3D2J<=>H+MF2D4D 4.893E+01 2.508 50091.1
REV / 2.500E+11 0.510 2620.0 /
MF4D2J<=>H+MF2D4D 4.659E+05 3.506 33492.5
REV / 2.500E+11 0.510 2620.0 /
MF4D3J<=>H+MF2D4D 4.153E+03 4.454 40816.9
REV / 2.500E+11 0.510 2620.0 /
MF3D2J<=>CH3O+CH3CHCHCHCO 1.790E+11 -1.268 50853.6
REV / 5.000E+11 0.000 -1000.0 /
MF4D2J<=>C2H3+MP2D 2.622E+15 0.077 46038.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MF4D3J<=>C4H6+CH3OCO 2.566E+13 0.633 42402.3 ! calculated from reverse constant
REV / 1.600E+04 2.480 6130.0 /
MF4D+O=>HCO+MB4J 1.580E+07 1.760 -1216.0 !
MF4D+O=>CH3+MB4J*O 1.580E+07 1.760 -1216.0 !
MF3D+O=>CH3CO+MP3J 1.580E+07 1.760 -1216.0 !
MF3D+O=>C2H5+MP3J*O 1.580E+07 1.760 -1216.0 !
MF2D+O=>C2H5CO+ME2J 1.580E+07 1.760 -1216.0 !
MF2D+O=>NC3H7+ME2J*O 1.580E+07 1.760 -1216.0 !
MF4D+OH=>CH2O+MB4J 1.000E+11 0.000 -4000.0
MF4D+OH=>CH3+MB4*O 1.000E+11 0.000 -4000.0
MF3D+OH=>CH3CHO+MP3J 1.000E+11 0.000 -4000.0
MF3D+OH=>C2H5+MP3*O 1.000E+11 0.000 -4000.0
MF2D+OH=>C2H5CHO+ME2J 1.000E+11 0.000 -4000.0
MF2D+OH=>NC3H7+ME2*O 1.000E+11 0.000 -4000.0
CH3CHCHCHCO+H=>CO+C4H71-3 4.400E+12 0.000 1459.0 ! idem as c2h5chco
CH3CHCHCHCO+OH=>CO2+C4H71-3 3.730E+12 0.000 -1010.0 ! idem as c2h5chco
CH3CHCHCHCO+O=>CO2+C4H6 3.200E+12 0.000 -437.0 ! idem as c2h5chco
MF5*O+H<=>MF5J*O+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MF5*O+O<=>MF5J*O+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MF5*O+OH<=>MF5J*O+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MF5*O+CH3<=>MF5J*O+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MF5*O+HO2<=>MF5J*O+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MF5J*O<=>MB4J+CO 1.000E+10 0.000 9600.0 ! idem NC3H7CO
MF2D4D+OH=>CH2O+C5H7O2 1.000E+11 0.000 -4000.0 !
MF2D4D+OH=>C2H3CHO+ME2J 1.000E+11 0.000 -4000.0 !
MF2D4D+O=>HCO+C5H7O2 1.580E+07 1.760 -1216.0 !
MF2D4D+O=>C2H3CO+ME2J 1.580E+07 1.760 -1216.0 !
!***************************
!***************************
!** LOW TEMPERATURE **
!***************************
!***************************
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLPENTANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
MF5J+O2<=>MF5O2 4.520E+12 0.000 0.0 !
MF4J+O2<=>MF4O2 7.540E+12 0.000 0.0 !
MF3J+O2<=>MF3O2 7.540E+12 0.000 0.0 !
MF2J+O2<=>MF2O2 7.540E+12 0.000 0.0 !
MFMJ+O2<=>MFMO2 4.520E+12 0.000 0.0 !
! OXIDATION REACTIONS
MF5J+O2<=>MF4D+HO2 1.600E+12 0.000 5000.0 ! Herbinet 2009 (Nancy, EXGAS)
! HYDROPEROXYMETHYLPENANOATE FORMATION REACTIONS
MFMO2+HO2<=>MFMOOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MF2O2+HO2<=>MF2OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MF3O2+HO2<=>MF3OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MF4O2+HO2<=>MF4OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MF5O2+HO2<=>MF5OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MFMO2+H2O2<=>MFMOOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MF2O2+H2O2<=>MF2OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MF3O2+H2O2<=>MF3OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MF4O2+H2O2<=>MF4OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MF5O2+H2O2<=>MF5OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MFMO2+CH3O2<=>MFMO+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MF2O2+CH3O2<=>MF2O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MF3O2+CH3O2<=>MF3O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MF4O2+CH3O2<=>MF4O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MF5O2+CH3O2<=>MF5O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
! MFiOOH DECOMPOSITION
MFMOOH<=>OH+MFMO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MF2OOH<=>OH+MF2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MF3OOH<=>OH+MF3O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MF4OOH<=>OH+MF4O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MF5OOH<=>OH+MF5O 1.050E+16 0.000 41600.0 ! Herbinet 2009
CH2O+MB4J<=>MF5O 5.000E+10 0.000 3457.0 ! Herbinet 2009 ( Curran, 2006 NC3H7+CH2O)
CH3+MB4*O<=>MF4O 5.000E+10 0.000 9043.0 ! Herbinet 2009 ( Curran, 2006 C2H5CHO+CH3)
CH3CHO+MP3J<=>MF4O 3.330E+10 0.000 6397.0 ! Herbinet 2009 ( Curran, 2006 C2H5+CH3CHO)
C2H5+MP3*O<=>MF3O 3.330E+10 0.000 6397.0 ! Herbinet 2009 ( Curran, 2006 C2H5+CH3CHO)
ME2J+C2H5CHO<=>MF3O 3.330E+10 0.000 6397.0 ! Herbinet 2009 ( Curran, 2006 C2H5+CH3CHO)
NC3H7+ME2*O<=>MF2O 3.330E+10 0.000 6397.0 ! Herbinet 2009 ( Curran, 2006 C2H5+CH3CHO)
CH3OCO+NC3H7CHO<=>MF2O 3.330E+10 0.000 6397.0 ! Herbinet 2009 ( Curran, 2006 C2H5+CH3CHO)
FAOJ+CH2O<=>MFMO 1.000E+11 0.000 11900.0 ! Herbinet 2009 ( Huge mechanism CH3O+CH2O)
! MFiO2 ISOMERIZATIONS TO MDiJKO2H
MFMO2<=>MFMOOH2J 3.125E+09 0.000 19050.0 !12-I 7S
MFMO2<=>MFMOOH3J 3.912E+08 0.000 22050.0 !12-I 8S
MF2O2<=>MF2OOHMJ 9.376E+09 0.000 22350.0 !12-I 7P
MF2O2<=>MF2OOH3J 2.000E+11 0.000 26850.0 !12-I 5S
MF2O2<=>MF2OOH4J 2.500E+10 0.000 20850.0 !12-I 6S
MF2O2<=>MF2OOH5J 9.376E+09 0.000 22350.0 !12-I 7P
MF3O2<=>MF3OOHMJ 1.172E+09 0.000 25550.0 !12-I 8P
MF3O2<=>MF3OOH2J 2.000E+11 0.000 26850.0 !12-I 5S
MF3O2<=>MF3OOH4J 2.000E+11 0.000 26850.0 !12-I 5S
MF3O2<=>MF3OOH5J 3.750E+10 0.000 24400.0 !12-I 6P
MF4O2<=>MF4OOH3J 2.000E+11 0.000 26850.0 !12-I 5S
MF4O2<=>MF4OOH2J 2.500E+10 0.000 20850.0 !12-I 6S
MF4O2<=>MF4OOH5J 3.000E+11 0.000 29400.0 !12-I 5P
MF5O2<=>MF5OOH4J 2.000E+11 0.000 26850.0 !12-I 5S
MF5O2<=>MF5OOH3J 2.500E+10 0.000 20850.0 !12-I 6S
MF5O2<=>MF5OOH2J 3.125E+09 0.000 19050.0 !12-I 7S
! HO2 concerted elimination
MF5O2<=>HO2+MF4D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
MF4O2<=>HO2+MF4D 1.320E+36 -7.860 36600.0 ! De Sain et al., reaction ic3h7o2=c3h6+ho2 and A divided by 2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
MF4O2<=>HO2+MF3D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
MF3O2<=>HO2+MF3D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
MF3O2<=>HO2+MF2D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
MF2O2<=>HO2+MF2D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
! CYCLIC ETHERS FORMATION
MFMOOH2J<=>MFOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
MFMOOH3J<=>MFOM-3+OH 1.172E+09 0.000 1800.0 ! Herbinet 2009 Subsituted Oxane Formation
MF2OOHMJ<=>MFOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
MF2OOH3J<=>MFO2-3+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MF2OOH4J<=>MFO2-4+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane Formation
MF2OOH5J<=>MFO2-5+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
MF3OOHMJ<=>MFOM-3+OH 1.172E+09 0.000 1800.0 ! Herbinet 2009 Subsituted Oxane Formation
MF3OOH2J<=>MFO2-3+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MF3OOH4J<=>MFO3-4+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MF3OOH5J<=>MFO3-5+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane Formation
MF4OOH3J<=>MFO3-4+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MF4OOH2J<=>MFO2-4+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane Formation
MF4OOH5J<=>MFO4-5+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MF5OOH4J<=>MFO4-5+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MF5OOH3J<=>MFO3-5+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane Formation
MF5OOH2J<=>MFO2-5+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
! METHYLPENTENOATES FORMATION FROM MDiJKOOH
MF2D+HO2<=>MF2OOH3J 1.000E+11 0.000 11750.0 ! Herbinet 2009
MF2D+HO2<=>MF3OOH2J 1.000E+11 0.000 11750.0 ! Herbinet 2009
MF3D+HO2<=>MF3OOH4J 1.000E+11 0.000 11750.0 ! Herbinet 2009
MF3D+HO2<=>MF4OOH3J 1.000E+11 0.000 11750.0 ! Herbinet 2009
MF4D+HO2<=>MF4OOH5J 1.000E+11 0.000 10750.0 ! Herbinet 2009
MF4D+HO2<=>MF5OOH4J 1.000E+11 0.000 11750.0 ! Herbinet 2009
! MFiJKOOH DECOMPOSITION TO OF+ALKENE+ALDEHYDE
MF5OOH3J=>MB3D+CH2O+OH 8.120E+13 -0.140 31090.0 ! Herbinet 2009
MF4OOH2J=>MP2D+CH3CHO+OH 5.364E+17 -1.400 26750.0 ! Herbinet 2009
MF3OOH5J=>C2H4+MP3*O+OH 7.326E+18 -1.740 27420.0 ! Herbinet 2009
MF2OOH4J=>C3H6+ME2*O+OH 5.364E+17 -1.400 26750.0 ! Herbinet 2009
! SECOND O2 ADDITION
MFMOOH2J+O2<=>MFMOOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MFMOOH3J+O2<=>MFMOOH3O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF2OOHMJ+O2<=>MF2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF2OOH3J+O2<=>MF2OOH3O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF2OOH4J+O2<=>MF2OOH4O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF2OOH5J+O2<=>MF2OOH5O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MF3OOHMJ+O2<=>MF3OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF3OOH2J+O2<=>MF3OOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF3OOH4J+O2<=>MF3OOH4O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF3OOH5J+O2<=>MF3OOH5O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MF4OOH3J+O2<=>MF4OOH3O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF4OOH2J+O2<=>MF4OOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF4OOH5J+O2<=>MF4OOH5O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MF5OOH4J+O2<=>MF5OOH4O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF5OOH3J+O2<=>MF5OOH3O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF5OOH2J+O2<=>MF5OOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MFMOOH2O2<=>MFKETM2+OH 6.250E+09 0.000 19350.0 !23 7P
MFMOOH3O2<=>MFKETM3+OH 3.907E+08 0.000 22550.0 !23 8P
MF2OOHMO2<=>MFKET2M+OH 3.125E+09 0.000 16050.0 !23 7S
MF2OOH3O2<=>MFKET23+OH 1.000E+11 0.000 23850.0 !23 5S
MF2OOH4O2<=>MFKET24+OH 1.250E+10 0.000 17850.0 !23 6S
MF2OOH5O2<=>MFKET25+OH 3.125E+09 0.000 16050.0 !23 7S
MF3OOHMO2<=>MFKET3M+OH 1.563E+08 0.000 19050.0 !23 8S
MF3OOH2O2<=>MFKET32+OH 1.000E+11 0.000 23850.0 !23 5S
MF3OOH4O2<=>MFKET34+OH 1.000E+11 0.000 23850.0 !23 5S
MF3OOH5O2<=>MFKET35+OH 1.250E+10 0.000 17850.0 !23 6S
MF4OOH3O2<=>MFKET43+OH 1.000E+11 0.000 23850.0 !23 5S
MF4OOH2O2<=>MFKET42+OH 1.250E+10 0.000 17850.0 !23 6S
MF4OOH5O2<=>MFKET45+OH 1.000E+11 0.000 23850.0 !23 5S
MF5OOH4O2<=>MFKET54+OH 2.000E+11 0.000 26400.0 !23 5P
MF5OOH3O2<=>MFKET53+OH 2.500E+10 0.000 21400.0 !23 6P
MF5OOH2O2<=>MFKET52+OH 6.250E+09 0.000 19350.0 !23 7P
! KETOHYDROPEROXYDES DECOMPOSITION (1 STEP)
MFKETM2=>OH+CHOCO2J+NC3H7CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKETM3=>OH+MEM*O2J+C2H5CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET2M=>OH+FAOJ2*O+CH2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET23=>OH+ME2J*O+C2H5CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET24=>OH+MP2*O3J+CH3CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET25=>OH+MB2*O4J+CH2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET3M=>OH+FAOJ3*O+CH2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET32=>OH+C2H5CO+ME2*O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET34=>OH+MP3J*O+CH3CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET35=>OH+MB3*O4J+CH2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET42=>OH+CH3COCH2+ME2*O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET43=>OH+CH3CO+MP3*O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET45=>OH+MB4J*O+CH2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET52=>OH+C2H4CHO+ME2*O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET53=>OH+CH2CHO+MP3*O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET54=>OH+HCO+MB4*O 1.050E+16 0.000 41600.0 ! Herbinet 2009
! CYCLIC ETHERS DECOMPOSITION
MFOM-2+OH=>H2O+C3H7CHCO+OCHO 1.900E+08 1.610 -35.0 ! Herbinet 2009
MFOM-2+HO2=>H2O2+C3H7CHCO+OCHO 6.000E+04 2.600 13910.0 ! Herbinet 2009
MFOM-2+OH=>H2O+CH2O+C3H7COCO 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFOM-2+HO2=>H2O2+CH2O+C3H7COCO 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFOM-3+OH=>H2O+C4H8-1+CHOCO2J 1.900E+08 1.610 -35.0 ! Herbinet 2009
MFOM-3+HO2=>H2O2+C4H8-1+CHOCO2J 6.000E+04 2.600 13910.0 ! Herbinet 2009
MFOM-3+OH=>H2O+CH2O+C2H5COCH2CO 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFOM-3+HO2=>H2O2+CH2O+C2H5COCH2CO 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO2-3+OH=>H2O+C2H5CHCO+CH3OCO 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFO2-3+HO2=>H2O2+C2H5CHCO+CH3OCO 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO2-3+OH=>H2O+C2H5COCHCO+CH3O 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFO2-3+HO2=>H2O2+C2H5COCHCO+CH3O 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO2-4+OH=>H2O+C3H6+ME2J*O 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFO2-4+HO2=>H2O2+C3H6+ME2J*O 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO2-4+OH=>H2O+MP2D+CH3CO 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFO2-4+HO2=>H2O2+MP2D+CH3CO 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO2-5+OH=>H2O+C2H4+MP2*O3J 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFO2-5+HO2=>H2O2+C2H4+MP2*O3J 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO2-5+OH=>H2O+MP2D+CH2CHO 1.900E+08 1.610 -35.0 ! Herbinet 2009
MFO2-5+HO2=>H2O2+MP2D+CH2CHO 6.000E+04 2.600 13910.0 ! Herbinet 2009
MFO3-4+OH=>H2O+CH3CHCO+ME2J 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFO3-4+HO2=>H2O2+CH3CHCO+ME2J 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO3-4+OH=>H2O+C2H3COCH3+CH3OCO 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFO3-4+HO2=>H2O2+C2H3COCH3+CH3OCO 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO3-5+OH=>H2O+C2H4+MP3J*O 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFO3-5+HO2=>H2O2+C2H4+MP3J*O 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO3-5+OH=>H2O+MB3D+HCO 1.900E+08 1.610 -35.0 ! Herbinet 2009
MFO3-5+HO2=>H2O2+MB3D+HCO 6.000E+04 2.600 13910.0 ! Herbinet 2009
MFO4-5+OH=>H2O+CH2CO+MP3J 8.840E+09 1.000 -149.0 ! Herbinet 2009
MFO4-5+HO2=>H2O2+CH2CO+MP3J 1.080E+04 2.550 10532.0 ! Herbinet 2009
MFO4-5+OH=>H2O+C2H3CHO+ME2J 1.900E+08 1.610 -35.0 ! Herbinet 2009
MFO4-5+HO2=>H2O2+C2H3CHO+ME2J 6.000E+04 2.600 13910.0 ! Herbinet 2009
C2H4+MP3J*O<=>MF3*O5J 1.055E+11 0.000 7350.0 ! Herbinet 2009
CH2CO+MP3J<=>MF4*O5J 1.510E+11 0.000 4810.0 ! Herbinet 2009
C2H4+MP2*O3J<=>MF2*O5J 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C=C)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLBUTANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
MB4OO<=>MB4J+O2 3.316E+18 -1.07 3.590E+04
REV/ 4.500E+12 0.00 0.000E+00 /
MBMOO<=>MBMJ+O2 4.088E+20 -1.78 4.105E+04
REV/ 7.540E+12 0.00 0.000E+00 /
MB3OO<=>MB3J+O2 1.424E+21 -1.64 3.768E+04
REV/ 7.540E+12 0.00 0.000E+00 /
MB2OO<=>MB2J+O2 1.825E+20 -1.50 2.891E+04
REV/ 1.410E+13 0.00 0.000E+00 /
! OXIDATION REACTIONS
MB4J+O2<=>MB3D+HO2 1.600E+12 0.000 5000.0 ! Herbinet 2009 (Nancy, EXGAS)
! MBiJ+MBiO2 REACTIONS
! HYDROPEROXYMETHYLDECANOATE FORMATION REACTIONS
MBMOO+HO2<=>MBMOOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MB2OO+HO2<=>MB2OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MB3OO+HO2<=>MB3OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MB4OO+HO2<=>MB4OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MBMOO+H2O2<=>MBMOOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MB2OO+H2O2<=>MB2OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MB3OO+H2O2<=>MB3OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MB4OO+H2O2<=>MB4OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MBMOO+CH3O2<=>MBMO+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MB2OO+CH3O2<=>MB2O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MB3OO+CH3O2<=>MB3O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MB4OO+CH3O2<=>MB4O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
! H ADDITION TO MBiO2
! MBiOOH DECOMPOSITION
MBMOOH<=>OH+MBMO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MB2OOH<=>OH+MB2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MB3OOH<=>OH+MB3O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MB4OOH<=>OH+MB4O 1.050E+16 0.000 41600.0 ! Herbinet 2009
! MBiO2 ISOMERIZATIONS TO MBiJKO2H
MBMOO<=>MBMOOH2J 3.125E+09 0.000 19050.0 !12-I 7s
MBMOO<=>MBMOOH3J 3.912E+08 0.000 22050.0 !12-I 8s
MB2OO<=>MB2OOHMJ 9.376E+09 0.000 22350.0 !12-I 7P
MB2OO<=>MB2OOH3J 2.000E+11 0.000 26850.0 !12-I 5s
MB2OO<=>MB2OOH4J 3.750E+10 0.000 24400.0 !12-I 6P
MB3OO<=>MB3OOHMJ 1.172E+09 0.000 25550.0 !12-I 8P
MB3OO<=>MB3OOH2J 2.000E+11 0.000 26850.0 !12-I 5s
MB3OO<=>MB3OOH4J 3.000E+11 0.000 29400.0 !12-I 5P
MB4OO<=>MB4OOH3J 2.000E+11 0.000 26850.0 !12-I 5s
MB4OO<=>MB4OOH2J 2.500E+10 0.000 20850.0 !12-I 6s
! HO2 concerted elimination
MB4OO<=>HO2+MB3D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
MB3OO<=>HO2+MB3D 1.320E+36 -7.860 36600.0 ! De Sain et al., reaction ic3h7o2=c3h6+ho2 and A divided by 2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
MB3OO<=>HO2+MB2D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
MB2OO<=>HO2+MB2D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
! CYCLIC ETHERS FORMATION
MBMOOH2J<=>MBOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
MBMOOH3J<=>MBOM-3+OH 1.172E+09 0.000 1800.0 ! Herbinet 2009 Subsituted Oxane Formation
MB2OOHMJ<=>MBOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
MB2OOH3J<=>MBO2-3+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MB2OOH4J<=>MBO2-4+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane Formation
MB3OOHMJ<=>MBOM-3+OH 1.172E+09 0.000 1800.0 ! Herbinet 2009 Subsituted Oxane Formation
MB3OOH2J<=>MBO2-3+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MB3OOH4J<=>MBO3-4+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MB4OOH3J<=>MBO3-4+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MB4OOH2J<=>MBO2-4+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane Formation
! METHYLBUTENOATES FORMATION FROM MBiJKOOH
MB2D+HO2<=>MB2OOH3J 1.000E+11 0.000 11750.0 ! Herbinet 2009
MB2D+HO2<=>MB3OOH2J 1.000E+11 0.000 11750.0 ! Herbinet 2009
MB3D+HO2<=>MB3OOH4J 1.000E+11 0.000 10750.0 ! Herbinet 2009
MB3D+HO2<=>MB4OOH3J 1.000E+11 0.000 11750.0 ! Herbinet 2009
! MBiJKOOH DECOMPOSITION TO OF+ALKENE+ALDEHYDE
MB4OOH2J=>MP2D+CH2O+OH 8.120E+13 -0.140 31090.0 ! Herbinet 2009
MB2OOH4J=>C2H4+ME2*O+OH 7.326E+18 -1.740 27420.0 ! Herbinet 2009
! SECOND O2 ADDITION
MBMOOH2J+O2<=>MBMOOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MBMOOH3J+O2<=>MBMOOH3O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MB2OOHMJ+O2<=>MB2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
MB2OOH3J+O2<=>MB2OOH3O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MB2OOH4J+O2<=>MB2OOH4O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MB3OOHMJ+O2<=>MB3OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
MB3OOH2J+O2<=>MB3OOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MB3OOH4J+O2<=>MB3OOH4O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MB4OOH3J+O2<=>MB4OOH3O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MB4OOH2J+O2<=>MB4OOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MBMOOH2O2<=>MBKETM2+OH 6.250E+09 0.000 19350.0 !23 7P
MBMOOH3O2<=>MBKETM3+OH 3.907E+08 0.000 22550.0 !23 8P
MB2OOHMO2<=>MBKET2M+OH 3.125E+09 0.000 16050.0 !23 7s
MB2OOH3O2<=>MBKET23+OH 1.000E+11 0.000 23850.0 !23 5s
MB2OOH4O2<=>MBKET24+OH 1.250E+10 0.000 17850.0 !23 6s
MB3OOHMO2<=>MBKET3M+OH 1.563E+08 0.000 19050.0 !23 8s
MB3OOH2O2<=>MBKET32+OH 1.000E+11 0.000 23850.0 !23 5s
MB3OOH4O2<=>MBKET34+OH 1.000E+11 0.000 23850.0 !23 5s
MB4OOH3O2<=>MBKET43+OH 2.000E+11 0.000 26400.0 !23 5P
MB4OOH2O2<=>MBKET42+OH 2.500E+10 0.000 21400.0 !23 6P
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MBKETM2=>OH+CHOCO2J+C2H5CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MBKETM3=>OH+MEM*O2J+CH3CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MBKET2M=>OH+BAOJ2*O+CH2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MBKET23=>OH+ME2J*O+CH3CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MBKET24=>OH+MP2*O3J+CH2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MBKET3M=>OH+BAOJ3*O+CH2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MBKET32=>OH+CH3CO+ME2*O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MBKET34=>OH+MP3J*O+CH2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MBKET42=>OH+CH2CHO+ME2*O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MBKET43=>OH+HCO+MP3*O 1.050E+16 0.000 41600.0 ! Herbinet 2009
! CYCLIC ETHERS DECOMPOSITION
MBOM-2+OH=>H2O+C2H5CHCO+OCHO 1.900E+08 1.610 -35.0 ! Herbinet 2009
MBOM-2+HO2=>H2O2+C2H5CHCO+OCHO 6.000E+04 2.600 13910.0 ! Herbinet 2009
MBOM-2+OH=>H2O+CH2O+C2H5COCO 8.840E+09 1.000 -149.0 ! Herbinet 2009
MBOM-2+HO2=>H2O2+CH2O+C2H5COCO 1.080E+04 2.550 10532.0 ! Herbinet 2009
MBOM-3+OH=>H2O+C3H6+CHOCO2J 1.900E+08 1.610 -35.0 ! Herbinet 2009
MBOM-3+HO2=>H2O2+C3H6+CHOCO2J 6.000E+04 2.600 13910.0 ! Herbinet 2009
MBOM-3+OH=>H2O+CH2O+CH3COCH2CO 8.840E+09 1.000 -149.0 ! Herbinet 2009
MBOM-3+HO2=>H2O2+CH2O+CH3COCH2CO 1.080E+04 2.550 10532.0 ! Herbinet 2009
MBO2-3+OH=>H2O+CH3CHCO+CH3OCO 8.840E+09 1.000 -149.0 ! Herbinet 2009
MBO2-3+HO2=>H2O2+CH3CHCO+CH3OCO 1.080E+04 2.550 10532.0 ! Herbinet 2009
MBO2-3+OH=>H2O+MP3*O2D+CH3 8.840E+09 1.000 -149.0 ! Herbinet 2009
MBO2-3+HO2=>H2O2+MP3*O2D+CH3 1.080E+04 2.550 10532.0 ! Herbinet 2009
MBO2-4+OH=>H2O+C2H4+ME2J*O 8.840E+09 1.000 -149.0 ! Herbinet 2009
MBO2-4+HO2=>H2O2+C2H4+ME2J*O 1.080E+04 2.550 10532.0 ! Herbinet 2009
MBO2-4+OH=>H2O+MP2D+HCO 1.900E+08 1.610 -35.0 ! Herbinet 2009
MBO2-4+HO2=>H2O2+MP2D+HCO 6.000E+04 2.600 13910.0 ! Herbinet 2009
MBO3-4+OH=>H2O+CH2CO+ME2J 8.840E+09 1.000 -149.0 ! Herbinet 2009
MBO3-4+HO2=>H2O2+CH2CO+ME2J 1.080E+04 2.550 10532.0 ! Herbinet 2009
MBO3-4+OH=>H2O+C2H3CHO+CH3OCO 1.900E+08 1.610 -35.0 ! Herbinet 2009
MBO3-4+HO2=>H2O2+C2H3CHO+CH3OCO 6.000E+04 2.600 13910.0 ! Herbinet 2009
C2H4+ME2J*O<=>MB2*O4J 1.055E+11 0.000 7350.0 ! Herbinet 2009 (from MB MECHanism)
CH2CO+ME2J<=>MB3*O4J 1.510E+11 0.000 4810.0 ! Herbinet 2009
MB2*O4J+O2=>MB4OO2*O 9.000E+18 -2.50 0.000e+00 ! Dayma 2009 Energy&Fuels 23(9) pp. 4254-4268 (Buda et al., Combust Flame, 142 (2005) 170-186 (ks))
MB4OO2*O+HO2=>MB4OOH2*O+O2 2.290E+11 0.00 -1.790e+03 ! Dayma 2009 Energy&Fuels 23(9) pp. 4254-4268 (Atkinson et al., 2001)
MB4OOH2*O=>MB4O2*O+OH 1.500E+16 0.00 4.250e+04 ! Dayma 2009 Energy&Fuels 23(9) pp. 4254-4268 (17 anc7, primary s)
MB4OO2*O+CH3O2=>MB4O2*O+CH3O+O2 1.400E+16 -1.61 1.860e+03 ! Dayma 2009 Energy&Fuels 23(9) pp. 4254-4268 (15 anc7)
CH2O+MP2*O3J=MB4O2*O 1.500E+11 0.00 1.190e+04 ! Dayma 2009 Energy&Fuels 23(9) pp. 4254-4268 (18 anc7, alk to te)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLPROPANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
MP3J+O2<=>MP3O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MP2J+O2<=>MP2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MPMJ+O2<=>MPMO2 4.520E+12 0.000 0.0 ! Herbinet 2009
! HYDROPEROXYMETHYLPROPANOATE FORMATION REACTIONS
MPMO2+HO2<=>MPMOOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MP2O2+HO2<=>MP2OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MP3O2+HO2<=>MP3OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MPMO2+H2O2<=>MPMOOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MP2O2+H2O2<=>MP2OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MP3O2+H2O2<=>MP3OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MPMO2+CH3O2<=>MPMO+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MP2O2+CH3O2<=>MP2O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MP3O2+CH3O2<=>MP3O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
! HO2 concerted elimination
MP3O2<=>HO2+MP2D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
MP2O2<=>HO2+MP2D 1.320E+36 -7.860 36600.0 ! De Sain et al., reaction ic3h7o2=c3h6+ho2 and A divided by 2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
! MPiOOH DECOMPOSITION
MPMOOH<=>OH+MPMO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MP2OOH<=>OH+MP2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MP3OOH<=>OH+MP3O 1.050E+16 0.000 41600.0 ! Herbinet 2009
PAOJ+CH2O<=>MPMO 1.000E+11 0.000 11900.0 ! Herbinet 2009 ( Huge mechanism CH3O+CH2O)
CH3+ME2*O<=>MP2O 5.000E+10 0.000 9043.0 ! Herbinet 2009 ( Curran, 2006 C2H5CHO+CH3)
CH3CHO+CH3OCO<=>MP2O 3.330E+10 0.000 6397.0 ! Herbinet 2009 ( Curran, 2006 C2H5+CH3CHO)
CH2O+ME2J<=>MP3O 5.000E+10 0.000 3457.0 ! Herbinet 2009 ( Curran, 2006 NC3H7+CH2O)
! MPiO2 ISOMERIZATIONS TO MPiJKO2H
MPMO2<=>MPMOOH2J 3.125E+09 0.000 19050.0 !12-I 7s
MPMO2<=>MPMOOH3J 1.172E+09 0.000 25550.0 !12-I 8P
MP2O2<=>MP2OOHMJ 9.376E+09 0.000 22350.0 !12-I 7P
MP2O2<=>MP2OOH3J 3.000E+11 0.000 29400.0 !12-I 5P
MP3O2<=>MP3OOHMJ 1.172E+09 0.000 25550.0 !12-I 8P
MP3O2<=>MP3OOH2J 2.000E+11 0.000 26850.0 !12-I 5s
! CYCLIC ETHERS FORMATION
MPMOOH2J<=>MPOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
MPMOOH3J<=>MPOM-3+OH 1.172E+09 0.000 1800.0 ! Herbinet 2009 Subsituted Oxane Formation
MP2OOHMJ<=>MPOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
MP2OOH3J<=>MPO2-3+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MP3OOHMJ<=>MPO2-3+OH 6.000E+11 0.000 22000.0 ! Herbinet 2009 Subsituted Oxirane Formation
MP3OOH2J<=>MPOM-3+OH 1.172E+09 0.000 1800.0 ! Herbinet 2009 Subsituted Oxane Formation
! METHYLPROPENOATE FORMATION FROM MPiJKOOH
MP2D+HO2<=>MP2OOH3J 1.000E+11 0.000 10750.0 ! Herbinet 2009
MP2D+HO2<=>MP3OOH2J 1.000E+11 0.000 11750.0 ! Herbinet 2009
! SECOND O2 ADDITION
MPMOOH2J+O2<=>MPMOOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MPMOOH3J+O2<=>MPMOOH3O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MP2OOHMJ+O2<=>MP2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
MP2OOH3J+O2<=>MP2OOH3O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MP3OOHMJ+O2<=>MP3OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
MP3OOH2J+O2<=>MP3OOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MPMOOH2O2<=>MPKETM2+OH 6.250E+09 0.000 19350.0 !23 7P
MPMOOH3O2<=>MPKETM3+OH 3.907E+08 0.000 22550.0 !23 8P
MP2OOHMO2<=>MPKET2M+OH 3.125E+09 0.000 16050.0 !23 7s
MP2OOH3O2<=>MPKET23+OH 1.000E+11 0.000 23850.0 !23 5s
MP3OOHMO2<=>MPKET3M+OH 3.907E+08 0.000 22550.0 !23 8P
MP3OOH2O2<=>MPKET32+OH 2.000E+11 0.000 26400.0 !23 5P
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MPKETM2<=>OH+MPKETM2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MPKETM3<=>OH+MPKETM3O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MPKET2M<=>OH+MPKET2MO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MPKET23<=>OH+MPKET23O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MPKET3M<=>OH+MPKET3MO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MPKET32<=>OH+MPKET32O 1.050E+16 0.000 41600.0 ! Herbinet 2009
! STEP 2
CHOCO2J+CH3CHO<=>MPKETM2O 3.330E+10 0.000 6397.0 ! Herbinet 2009 (Curran, 2006 C2H5+CH3CHO)
MEM*O2J+CH2O<=>MPKETM3O 5.000E+10 0.000 3457.0 ! Herbinet 2009 (Curran, 2006 CH2O+NC3H7)
PAOJ2*O+CH2O<=>MPKET2MO 1.500E+11 0.000 11900.0 ! Herbinet 2009 (from MB MECHanism)
ME2J*O+CH2O<=>MPKET23O 5.000E+10 0.000 3457.0 ! Herbinet 2009 (Curran, 2006 CH2O+NC3H7)
PAOJ3*O+CH2O<=>MPKET3MO 1.500E+11 0.000 11900.0 ! Herbinet 2009 (from MB MECHanism)
HCO+ME2*O<=>MPKET32O 3.330E+10 0.000 6397.0 ! Herbinet 2009 (Curran, 2006 C2H5+CH3CHO)
! CYCLIC ETHERS DECOMPOSITION
MPOM-2+OH<=>H2O+MPM*O2J 1.900E+08 1.610 -35.0 ! Herbinet 2009
MPOM-2+OH<=>H2O+MP2*OMJ 8.840E+09 1.000 -149.0 ! Herbinet 2009
MPOM-2+HO2<=>H2O2+MPM*O2J 6.000E+04 2.600 13910.0 ! Herbinet 2009
MPOM-2+HO2<=>H2O2+MP2*OMJ 1.080E+04 2.550 10532.0 ! Herbinet 2009
MPOM-3+OH<=>H2O+MPM*O3J 1.900E+08 1.610 -35.0 ! Herbinet 2009
MPOM-3+OH<=>H2O+MP3*OMJ 1.900E+08 1.610 -35.0 ! Herbinet 2009
MPOM-3+HO2<=>H2O2+MPM*O3J 6.000E+04 2.600 13910.0 ! Herbinet 2009
MPOM-3+HO2<=>H2O2+MP3*OMJ 6.000E+04 2.600 13910.0 ! Herbinet 2009
MPO2-3+OH<=>H2O+MP2*O3J 8.840E+09 1.000 -149.0 ! Herbinet 2009
MPO2-3+OH<=>H2O+MP3*O2J 1.900E+08 1.610 -35.0 ! Herbinet 2009
MPO2-3+HO2<=>H2O2+MP2*O3J 1.080E+04 2.550 10532.0 ! Herbinet 2009
MPO2-3+HO2<=>H2O2+MP3*O2J 6.000E+04 2.600 13910.0 ! Herbinet 2009
CH3CHCO+OCHO<=>MPM*O2J 5.000E+11 0.000 -1000.0 ! Herbinet 2009 (from MB MECHanism)
C2H4+CHOCO2J<=>MPM*O3J 1.055E+11 0.000 7350.0 ! Herbinet 2009 (from MB MECHanism)
CH2O+CH3COCO<=>MP2*OMJ 2.000E+11 0.000 20090.0 ! Herbinet 2009 (Henry et al., 2003 ; adition of CH3 to o of CH2O)
CH2CO+CH3OCO<=>MP2*O3J 1.510E+11 0.000 4810.0 ! Herbinet 2009
CH2O+CHOCH2CO<=>MP3*OMJ 2.000E+11 0.000 20090.0 ! Herbinet 2009 (Henry et al., 2003 ; adition of CH3 to o of CH2O)
CHOCHCO+CH3O<=>MP3*O2J 5.000E+11 0.000 -1000.0 ! Herbinet 2009 (from MB MECHanism)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLETHANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
ME2J+O2<=>ME2O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MEMJ+O2<=>MEMO2 4.520E+12 0.000 0.0 ! Herbinet 2009
! HYDROPEROXYMETHYLPROPANOATE FORMATION REACTIONS
MEMO2+HO2<=>MEMOOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
ME2O2+HO2<=>ME2OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MEMO2+H2O2<=>MEMOOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
ME2O2+H2O2<=>ME2OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MEMO2+CH3O2<=>MEMO+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
ME2O2+CH3O2<=>ME2O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
! H ADDITION TO MEiO2
! MEiOOH DECOMPOSITION
MEMOOH<=>OH+MEMO 1.050E+16 0.000 41600.0 ! Herbinet 2009
ME2OOH<=>OH+ME2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
CH3OCO+CH2O<=>ME2O 3.330E+10 0.000 6397.0 ! Herbinet 2009 ( Curran, 2006 C2H5+CH3CHO)
CH3CO2+CH2O<=>MEMO 1.000E+11 0.000 11900.0 ! Herbinet 2009 ( Huge mechanism CH3O+CH2O)
! MEiO2 ISOMERIZATIONS TO MEiJKO2H
MEMO2<=>MEMOOH2J 9.376E+09 0.000 22350.0 !12-I 7P
ME2O2<=>ME2OOHMJ 9.376E+09 0.000 22350.0 !12-I 7P
! CYCLIC ETHERS FORMATION
MEMOOH2J<=>MEOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
ME2OOHMJ<=>MEOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
! SECOND O2 ADDITION
MEMOOH2J+O2<=>MEMOOH2O2 4.520E+12 0.000 0.0 ! Herbinet 2009
ME2OOHMJ+O2<=>ME2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MEMOOH2O2<=>MEKETM2+OH 6.250E+09 0.000 19350.0 !23 7P
ME2OOHMO2<=>MEKET2M+OH 6.250E+09 0.000 19350.0 !23 7P
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MEKETM2<=>OH+MEKETM2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
MEKET2M<=>OH+MEKET2MO 1.050E+16 0.000 41600.0 ! Herbinet 2009
! STEP 2
CHOCO2J+CH2O<=>MEKETM2O 5.000E+10 1.000 2330.0 ! Herbinet 2009 (Curran, 2006 CH2O+IC3H7)
EAOJ2*O+CH2O<=>MEKET2MO 1.500E+11 0.000 11900.0 ! Herbinet 2009 (from MB MECHanism)
! CYCLIC ETHERS DECOMPOSITION
MEOM-2+OH<=>H2O+MEM*O2J 1.900E+08 1.610 -35.0 ! Herbinet 2009
MEOM-2+HO2<=>H2O2+MEM*O2J 6.000E+04 2.600 13910.0 ! Herbinet 2009
MEOM-2+OH<=>H2O+ME2*OMJ 1.900E+08 1.610 -35.0 ! Herbinet 2009
MEOM-2+HO2<=>H2O2+ME2*OMJ 6.000E+04 2.600 13910.0 ! Herbinet 2009
CH2CO+OCHO<=>MEM*O2J 1.000E+11 0.000 11900.0 !24b HugE MECHAnisM CH3O+CH2O
CH2O+HCOCO<=>ME2*OMJ 2.000E+11 0.000 20090.0 !25b HEnry ET All., 2003 AdiTiOn Of CH3 TO O Of CH2O
!CO+CH3OCO<=>ME2J*O 1.510E+11 0.000 4810.0 ! Herbinet 2009
COCO+CH3O<=>ME2J*O 1.550E+06 2.020 5730.0 ! Herbinet 2009 (Glaude et al., 2005)
! OXIDATION REACTIONS
CO+OCHO<=>CHOCO2J 1.550E+06 2.020 5730.0 ! Herbinet 2009 (Glaude et al., 2005)
CO2+HCO<=>CHOCO2J 1.259E+13 0.000 42325.1 ! Herbinet 2009 (Henry et al., 2004)
CO2+C2H5CO=BAOJ2*O 1.000E+11 0.000 39360.0 ! Herbinet 2009 (from MB mechanism)
CO2+CH3CO=PAOJ2*O 1.000E+11 0.000 39360.0 ! Herbinet 2009 (from MB mechanism)
CO2+HCO=EAOJ2*O 1.000E+11 0.000 39360.0 ! Herbinet 2009 (from MB mechanism)
CO2+CH2CHO=PAOJ3*O 1.000E+11 0.000 39360.0 ! Herbinet 2009 (from MB mechanism)
CO2+CH3COCH2=BAOJ3*O 1.000E+11 0.000 39360.0 ! Herbinet 2009 (from MB mechanism)
C2H4COCH3<=>C2H4+CH3CO 1.000E+14 0.000 18000.0 ! Herbinet 2009
C2H4CHO<=>C2H4+HCO 3.127E+13 -0.520 24590.0 ! Herbinet 2009
rev/ 1.500E+11 0.00 8300.0 /
C3H6CHO<=>C2H4+CH2CHO 7.400E+11 0.000 21970.0 ! Herbinet 2009
rev/ 2.110E+11 0.00 7350.0 /
CO+CH2CHO<=>CHOCH2CO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (Curran 2006, addition of R. to C=C)
CH2CO+HCO<=>CHOCH2CO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (Curran 2006, addition of R. to C=C)
CO+CH3COCH2<=>CH3COCH2CO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (Curran 2006, addition of R. to C=C)
CH2CO+CH3CO<=>CH3COCH2CO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (Curran 2006, addition of R. to C=C)
CO+C2H5COCH2<=>C2H5COCH2CO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (Curran 2006, addition of R. to C=C)
CH2CO+C2H5CO<=>C2H5COCH2CO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (Curran 2006, addition of R. to C=C)
COCO<=>CO+CO 1.000E+16 0.000 172200.0 ! Herbinet 2009 (estimated)
CO+HCO<=>HCOCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
CO+CH3CO<=>CH3COCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
COCO+CH3<=>CH3COCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
CO+C2H5CO<=>C2H5COCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
COCO+C2H5<=>C2H5COCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
CO+NC3H7CO<=>C3H7COCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
COCO+NC3H7<=>C3H7COCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
! REACTIONS ADDED TO COMPLETE THE MODEL
MPM*O2D+H<=>MPMJ*O2D+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MPM*O2D+O<=>MPMJ*O2D+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MPM*O2D+OH<=>MPMJ*O2D+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MPM*O2D+CH3<=>MPMJ*O2D+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MPM*O2D+HO2<=>MPMJ*O2D+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MPMJ*O2D<=>C2H3CO2+CO 1.834E+15 -0.730 12910.0 ! idem C2H5CO
MBM*O3D+H<=>MBMJ*O3D+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MBM*O3D+O<=>MBMJ*O3D+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MBM*O3D+OH<=>MBMJ*O3D+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MBM*O3D+CH3<=>MBMJ*O3D+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MBM*O3D+HO2<=>MBMJ*O3D+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MBMJ*O3D<=>BAOJ3D+CO 1.834E+15 -0.730 12910.0 ! idem C2H5CO
CO2+C3H5-A<=>BAOJ3D 1.000E+11 0.000 39360.0
MB2*O3D+H<=>H2+MBMJ2*O3D 1.9500E+06 2.400 4471.0 ! from MB+H<=>MBMJ+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MB2*O3D+HO2<=>H2O2+MBMJ2*O3D 1.2290E+04 2.600 13910.0 ! from MB+HO2<=>MBMJ+H2o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MB2*O3D+O<=>OH+MBMJ2*O3D 8.2800E+05 2.450 2830.0 ! from MB+O<=>MBMJ+oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MB2*O3D+OH<=>H2O+MBMJ2*O3D 7.0200E+07 1.610 -35.0 ! from MB+OH<=>MBMJ+H2o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH2O+C2H3COCO<=>MBMJ2*O3D 3.890E+11 0.000 10900.0 ! idem CH2O+NC9H19CO<=>MDMJ
CO+C2H3CO<=>C2H3COCO 8.800E+03 2.480 6130.0 ! idem CO+C2H5CO<=>C2H5COCO
!!!!!!!!!!!!!!!!!!!!!!
!METHYLDECANOATE
!!!!!
MD<=>MD2J+H 3.832E+14 0.279 93296.0 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD3J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD4J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD5J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD6J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD7J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD8J+H 9.776E+16 -0.259 98003.0 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD9J+H 9.801E+18 -0.842 98764.1 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD10J+H 1.804E+17 -0.361 101189.4 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MDMJ+H 1.614E+14 0.492 99849.5 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD(+M)<=>MN9J+CH3(+M) 5.322E+18 -0.854 87063.6
LOW / 4.680E+46 -7.936 86531.3 /
TROE / 0.893 2118.1 268.9 10156.0 /
MD(+M)<=>MO8J+C2H5(+M) 1.992E+24 -2.220 88850.4
LOW / 1.560E+61 -11.876 101306.8 /
TROE / 0.057 885.3 885.1 6601.3 /
MD(+M)<=>MS7J+NC3H7(+M) 1.967E+24 -2.190 88719.3
LOW / 1.299E+61 -11.822 100658.0 /
TROE / 0.897 844.9 844.9 6343.8 /
MD(+M)<=>MH6J+PC4H9(+M) 2.332E+24 -2.214 88690.4
LOW / 1.590E+62 -11.851 100636.5 /
TROE / 0.343 838.3 838.4 6297.1 /
MD(+M)<=>MF5J+C5H11-1(+M) 1.488E+24 -2.156 88565.9
LOW / 1.058E+62 -12.073 101049.8 /
TROE / 0.865 814.2 814.0 6083.2 /
MD(+M)<=>MB4J+C6H13-1(+M) 6.218E+24 -2.325 88489.2
LOW / 1.025E+62 -12.084 100704.7 /
TROE / 0.121 893.1 893.2 6321.1 /
MD(+M)<=>MP3J+C7H15-1(+M) 6.415E+24 -2.346 88597.0
LOW / 2.571E+61 -11.933 100445.7 /
TROE / 0.257 898.4 898.5 6430.6 /
MD(+M)<=>ME2J+C8H17-1(+M) 7.650E+22 -1.999 86457.8
LOW / 4.160E+63 -12.681 97723.0 /
TROE / 0.201 590.2 589.8 5222.4 /
MD(+M)<=>CH3OCO+C9H19-1(+M) 2.032E+23 -1.945 92795.8
LOW / 1.229E+56 -10.617 104207.8 /
TROE / 0.083 1332.3 1332.1 9452.9 /
MD(+M)<=>CH3O+NC9H19CO(+M) 3.875E+21 -1.391 98969.9
LOW / 7.367E+45 -8.964 109168.9 /
TROE / 0.856 1907.1 1945.4 8757.1 /
MD(+M)<=>CH3+DAOJ(+M) 1.368E+23 -2.016 88013.0
LOW / 2.706E+60 -11.787 99451.6 /
TROE / 0.999 100694 797.6 5812.8 /
MD(+M)<=>ME+C8H16-1(+M) 4.000E+12 0.000 68000.0
LOW / 7.014E-24 11.727 46709.0 /
TROE / 0.100 223.4 457.1 16570.5 /
MD+C2H5<=>C2H6+MDMJ 5.0100E+10 0.000 13400.0 ! from MB+C2H5<=>MBMJ+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3<=>CH4+MDMJ 2.2650E+00 3.460 5481.0 ! from MB+CH3<=>MBMJ+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O<=>CH3OH+MDMJ 2.1750E+11 0.000 4571.0 ! from MB+CH3o<=>MBMJ+CH3oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O2<=>CH3O2H+MDMJ 1.2290E+04 2.600 13910.0 ! from MB+CH3o2<=>MBMJ+CH3o2h Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+H<=>H2+MDMJ 1.9500E+06 2.400 4471.0 ! from MB+H<=>MBMJ+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+HO2<=>H2O2+MDMJ 1.2290E+04 2.600 13910.0 ! from MB+Ho2<=>MBMJ+H2o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O<=>OH+MDMJ 8.2800E+05 2.450 2830.0 ! from MB+o<=>MBMJ+oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O2<=>HO2+MDMJ 3.0000E+13 0.000 49640.0 ! from MB+o2<=>MBMJ+Ho2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+OH<=>H2O+MDMJ 7.0200E+07 1.610 -35.0 ! from MB+oh<=>MBMJ+H2o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+C2H3<=>C2H4+MD2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+C2H5<=>C2H6+MD2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3<=>CH4+MD2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O<=>CH3OH+MD2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O2<=>CH3O2H+MD2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+H<=>H2+MD2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+HO2<=>H2O2+MD2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O<=>OH+MD2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O2<=>HO2+MD2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+OH<=>H2O+MD2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+C2H5<=>C2H6+MD3J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD3J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD3J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD3J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD3J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD3J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD3J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD3J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD3J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD4J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD4J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD4J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD4J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD4J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD4J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD4J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD4J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD4J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD5J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD5J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD5J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD5J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD5J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD5J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD5J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD5J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD5J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD6J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD6J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD6J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD6J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD6J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD6J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD6J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD6J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD6J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD7J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD7J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD7J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD7J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD7J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD7J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD7J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD7J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD7J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD8J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD8J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD8J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD8J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD8J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD8J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD8J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD8J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD8J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD9J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD9J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD9J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD9J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD9J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD9J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD9J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD9J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD9J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD10J 5.010E+10 0.000 13400.0 ! from MB+C2H5<=>MB4J+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3<=>CH4+MD10J 4.530E-01 3.650 7154.0 ! from MB+CH3<=>MB4J+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O<=>CH3OH+MD10J 2.169E+11 0.000 6458.0 ! from MB+CH3o<=>MB4J+CH3o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O2<=>CH3O2H+MD10J 2.022E+04 2.550 16490.0 ! from MB+CH3o2<=>MB4J+CH3o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+H<=>H2+MD10J 6.660E+05 2.540 6756.0 ! from MB+H<=>MB4J+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+HO2<=>H2O2+MD10J 2.022E+04 2.550 16490.0 ! from MB+Ho2<=>MB4J+H2o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O<=>OH+MD10J 9.810E+05 2.430 4750.0 ! from MB+o<=>MB4J+oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O2<=>HO2+MD10J 3.000E+13 0.000 52290.0 ! from MB+o2<=>MB4J+Ho2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+OH<=>H2O+MD10J 5.280E+09 0.970 1586.0 ! from MB+oh<=>MB4J+H2o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD10J<=>MO8J+C2H4 3.837E+12 0.474 29286.9 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MD9J<=>MS7J+C3H6 4.007E+11 0.775 29063.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD8J<=>MN8D+CH3 3.727E+11 0.681 31083.0 ! calculated from reverse constant
REV / 1.760E+04 2.480 6130.0 /
MD8J<=>C4H8-1+MH6J 3.407E+13 0.233 29915.1 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD7J<=>C5H10-1+MF5J 5.731E+11 0.783 28908.8 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD7J<=>C2H5+MO7D 2.178E+11 0.779 29297.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD6J<=>NC3H7+MS6D 1.853E+11 0.825 29120.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD6J<=>C6H12-1+MB4J 1.027E+12 0.710 28886.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD5J<=>C7H14-1+MP3J 1.674E+12 0.628 29060.7 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD5J<=>PC4H9+MH5D 1.859E+11 0.824 29066.7 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD4J<=>C8H16-1+ME2J 7.916E+09 1.005 26884.7 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD4J<=>C5H11-1+MF4D 1.451E+11 0.856 28985.6 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD3J<=>C6H13-1+MB3D 8.128E+11 0.718 30041.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD3J<=>C9H18-1+CH3OCO 1.790E+11 0.793 33107.4 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD2J<=>C7H15-1+MP2D 1.894E+25 -2.686 41085.5 ! calculated from reverse constant
REV / 1.000e+13 0.000 14000.0 /
MD2J<=>CH3O+C8H17CHCO 9.639E+22 -2.482 45871.7 ! calculated from reverse constant
REV / 5.000E+11 0.000 -1000.0 /
MDMJ<=>CH2O+NC9H19CO 2.088E+25 -3.250 33603.6 ! calculated from reverse constant
REV / 3.890E+11 0.000 10900.0 /
DAOJ<=>CO2+C9H19-1 1.043E+19 -1.894 25317.6 !3 from mb mechanism
REV / 1.000E+11 0.000 39360.0 /
MD2J<=>MD2D+H 8.372E+13 -0.227 39440.5 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD3J<=>MD2D+H 5.319E+09 0.860 33920.7 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD3J<=>MD3D+H 1.048E+11 0.579 36420.8 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD4J<=>MD3D+H 1.048E+11 0.579 36420.8 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD4J<=>MD4D+H 1.412E+11 0.551 35351.9 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD5J<=>MD4D+H 1.412E+11 0.551 35351.9 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD5J<=>MD5D+H 1.412E+11 0.551 35351.9 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD6J<=>MD5D+H 1.412E+11 0.551 35351.9 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD6J<=>MD6D+H 1.412E+11 0.551 35351.9 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD7J<=>MD6D+H 1.412E+11 0.551 35351.9 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD7J<=>MD7D+H 1.412E+11 0.551 35351.9 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD8J<=>MD7D+H 8.709E+12 0.002 36164.8 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD8J<=>MD8D+H 1.209E+13 -0.067 36078.4 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD9J<=>MD8D+H 1.206E+11 0.516 35317.2! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD9J<=>MD9D+H 4.567E+10 0.705 36791.2 ! calculated from reverse constant
REV / 4.240E+11 0.51 1230.0 /
MD10J<=>MD9D+H 1.463E+12 0.224 35756.0 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
HO2+MDMJ<=>OH+MDMO 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
HO2+MD2J<=>OH+MD2O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
HO2+MD3J<=>OH+MD3O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
HO2+MD4J<=>OH+MD4O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
HO2+MD5J<=>OH+MD5O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
HO2+MD6J<=>OH+MD6O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
HO2+MD7J<=>OH+MD7O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
HO2+MD8J<=>OH+MD8O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
HO2+MD9J<=>OH+MD9O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
HO2+MD10J<=>OH+MD10O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MDMJ<=>CH3O+MDMO 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MD2J<=>CH3O+MD2O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MD3J<=>CH3O+MD3O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MD4J<=>CH3O+MD4O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MD5J<=>CH3O+MD5O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MD6J<=>CH3O+MD6O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MD7J<=>CH3O+MD7O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MD8J<=>CH3O+MD8O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MD9J<=>CH3O+MD9O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
CH3O2+MD10J<=>CH3O+MD10O 2.000E+13 0.00 -1000.0 ! Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MDM*O+H<=>MDMO 4.000E+12 0.00 6260.0 ! idem c2h5cho+h=nc3h7o Curan 2006 IJCK Vol. 38 pp. 250-275
MD10*O+H<=>MD10O 4.000E+12 0.00 6260.0 ! idem c2h5cho+h=nc3h7o Curan 2006 IJCK Vol. 38 pp. 250-275
MD10O<=>CH2O+MN9J 3.570E+20 -2.177 16650.0 ! calculated from reverse constant
REV / 5.000E+10 0.000 4391.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD9O<=>CH3CHO+MO8J 2.140E+09 1.633 8766.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 5241.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD9O<=>MN9*O+CH3 3.900E+07 2.092 14784.0 ! calculated from reverse constant
REV / 5.000E+10 0.000 8599.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD8O<=>C2H5CHO+MS7J 2.110E+05 2.929 7951.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 5588.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD8O<=>MO8*O+C2H5 1.510E+10 1.384 10043.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 6012.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD7O<=>NC3H7CHO+MH6J 3.000E+09 1.619 10121.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 5573.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD7O<=>MS7*O+NC3H7 1.170E+08 1.744 9847.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 6607.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD6O<=>NC4H9CHO+MF5J 2.520E+09 1.641 10102.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 5588.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD6O<=>PC4H9+MH6*O 1.340E+09 1.674 10032.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 6112.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD5O<=>NC5H11CHO+MB4J 9.190E+08 1.733 10646.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 5284.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD5O<=>C5H11-1+MF5*O 1.570E+09 1.651 9560.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 5912.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD4O<=>NC6H13CHO+MP3J 1.040E+09 1.703 10882.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 5093.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD4O<=>C6H13-1+MB4*O 1.030E+09 1.704 12737.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 8145.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD3O<=>NC7H15CHO+ME2J 1.070E+07 2.065 9781.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 5860.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD3O<=>C7H15-1+MP3*O 1.790E+09 1.731 10428.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 5086.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD2O<=>ME2*O+C8H17-1 1.090E+21 -2.075 18681.0 ! calculated from reverse constant
REV / 3.330E+10 0.000 845.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD2O<=>NC8H17CHO+CH3OCO 2.082E+22 -2.269 16683.0 ! calculated from reverse constant
REV / 9.330E+10 0.000 3314.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MDMO<=>CH2O+DAOJ 2.160E+20 -1.968 22947.0 ! calculated from reverse constant
REV / 3.890E+11 0.000 2437.0 / ! Curan 2006 IJCK Vol. 38 pp. 250-275
MD10J<=>MD9J 3.560E+10 0.880 37300.0 ! 1,2 H shift p->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD10J<=>MD8J 3.800E+10 0.670 36600.0 ! 1,3 H shift p->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD10J<=>MD7J 7.850E+11 -0.120 20600.0 ! 1,4 H shift p->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD6J<=>MD10J 3.670E+12 -0.670 12800.0 ! Orme 2006 1,5 h-shift s->p
MD9J<=>MD8J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD9J<=>MD7J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD9J<=>MD6J 7.850E+11 -0.120 23500.0 ! Matheu 2003 1,4 H shift s->s
MD9J<=>MD5J 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
MD8J<=>MD7J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
MD8J<=>MD6J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
MD8J<=>MD5J 7.850E+11 -0.120 23500.0 ! Matheu 2003 1,4 H shift s->s
MD8J<=>MD4J 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
MD7J<=>MD6J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV / 3.560E+10 0.880 39100.0/
MD7J<=>MD5J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
REV / 3.800E+10 0.670 38200.0/
MD7J<=>MD4J 7.850E+11 -0.120 23500.0 ! Matheu 2003 1,4 H shift s->s
REV / 7.850E+11 -0.120 23500.0/
MD7J<=>MD3J 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
REV /3.670E+12 -0.670 15300.0 /
MD6J<=>MD5J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV / 3.560E+10 0.880 39100.0/
MD6J<=>MD4J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
REV / 3.800E+10 0.670 38200.0/
MD6J<=>MD3J 7.850E+11 -0.120 23500.0 ! Matheu 2003 1,4 H shift s->s
REV / 7.850E+11 -0.120 23500.0/
MD6J<=>MD2J 3.670E+12 -0.600 11670.0 ! Orme 2006 1,5 h-shift assumed as s->t and enrgy difference between s->s and s->t is equal to 750*x-117 where xis 1,x H-shift
MD5J<=>MD4J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV /3.560E+10 0.880 39100.0 /
MD5J<=>MD3J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
REV /3.800E+10 0.670 38200.0 /
MD5J<=>MD2J 7.850E+11 -0.120 20600.0 ! 1,4 H shift assumed like s->t Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD4J<=>MD2J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD4J<=>MD3J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV /3.560E+10 0.880 39100.0 /
MD4J<=>MDMJ 4.547E+09 -0.540 18820.0 ! idem MB4J<=>MBMJ Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD3J<=>MDMJ 9.256E+10 -0.650 13900.0 ! idem MB3J<=>MBMJ Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD3J<=>MD2J 1.414E+10 0.860 39470.0 ! idem MB3J<=>MB2J Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD2J<=>MDMJ 2.807E+11 -0.620 26150.0 ! idem MB2J<=>MBMJ Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
! O2 addition
MD10O2<=>MD10J+O2 2.835E+19 -1.421 36345.1
REV / 4.520E+12 0.000 0.0 /
MD9O2<=>MD9J+O2 2.315E+22 -2.025 37425.2
REV / 7.540E+12 0.000 0.0 /
MD8O2<=>MD8J+O2 2.309E+20 -1.442 36664.0
REV / 7.540E+12 0.000 0.0 /
MD7O2<=>MD7J+O2 1.425E+22 -1.991 37476.9
REV / 7.540E+12 0.000 0.0 /
MD6O2<=>MD6J+O2 1.425E+22 -1.991 37476.9
REV / 7.540E+12 0.000 0.0 /
MD5O2<=>MD5J+O2 1.425E+22 -1.991 37476.9
REV / 7.540E+12 0.000 0.0 /
MD4O2<=>MD4J+O2 1.425E+22 -1.991 37476.9
REV / 7.540E+12 0.000 0.0 /
MD3O2<=>MD3J+O2 1.425E+22 -1.991 37476.9
REV / 7.540E+12 0.000 0.0 /
MD2O2<=>MD2J+O2 1.893E+20 -1.623 32173.5
REV / 1.450E+13 0.000 0.0 /
MDMO2<=>MDMJ+O2 3.581E+16 -0.620 42500.8
REV / 4.520E+12 0.000 0.0 /
! Oxidation reactions of methyl decanaote radicals to form methyl decenoates
MD2J+O2<=>MD2D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD3J+O2<=>MD2D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD3J+O2<=>MD3D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD4J+O2<=>MD3D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD4J+O2<=>MD4D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD5J+O2<=>MD4D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD5J+O2<=>MD5D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD6J+O2<=>MD5D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD6J+O2<=>MD6D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD7J+O2<=>MD6D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD7J+O2<=>MD7D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD8J+O2<=>MD7D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD8J+O2<=>MD8D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD9J+O2<=>MD8D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD9J+O2<=>MD9D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD10J+O2<=>MD9D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
! Methyldecenoates H abstraction reactions
MD9D+C2H3<=>C2H4+MD9D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MD9D+C2H5<=>C2H6+MD9D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MD9D+CH3<=>CH4+MD9D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MD9D+CH3O<=>CH3OH+MD9D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MD9D+CH3O2<=>CH3O2H+MD9D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MD9D+H<=>H2+MD9D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MD9D+HO2<=>H2O2+MD9D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MD9D+O<=>OH+MD9D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MD9D+O2<=>HO2+MD9D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MD9D+OH<=>H2O+MD9D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MD9D+C2H3<=>C2H4+MD9D8J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD9D+C2H5<=>C2H6+MD9D8J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD9D+CH3<=>CH4+MD9D8J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD9D+H<=>H2+MD9D8J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD9D+HO2<=>H2O2+MD9D8J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD9D+O<=>OH+MD9D8J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD9D+O2<=>HO2+MD9D8J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD9D+OH<=>H2O+MD9D8J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD8D+C2H3<=>C2H4+MD8D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MD8D+C2H5<=>C2H6+MD8D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MD8D+CH3<=>CH4+MD8D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MD8D+CH3O<=>CH3OH+MD8D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MD8D+CH3O2<=>CH3O2H+MD8D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MD8D+H<=>H2+MD8D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MD8D+HO2<=>H2O2+MD8D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MD8D+O<=>OH+MD8D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MD8D+O2<=>HO2+MD8D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MD8D+OH<=>H2O+MD8D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MD8D+C2H3<=>C2H4+MD9D8J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD8D+C2H5<=>C2H6+MD9D8J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD8D+CH3<=>CH4+MD9D8J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD8D+H<=>H2+MD9D8J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD8D+HO2<=>H2O2+MD9D8J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD8D+O<=>OH+MD9D8J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD8D+O2<=>HO2+MD9D8J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD8D+OH<=>H2O+MD9D8J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD8D+C2H3<=>C2H4+MD8D7J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD8D+C2H5<=>C2H6+MD8D7J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD8D+CH3<=>CH4+MD8D7J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD8D+H<=>H2+MD8D7J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD8D+HO2<=>H2O2+MD8D7J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD8D+O<=>OH+MD8D7J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD8D+O2<=>HO2+MD8D7J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD8D+OH<=>H2O+MD8D7J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD7D+C2H3<=>C2H4+MD7D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MD7D+C2H5<=>C2H6+MD7D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MD7D+CH3<=>CH4+MD7D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MD7D+CH3O<=>CH3OH+MD7D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MD7D+CH3O2<=>CH3O2H+MD7D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MD7D+H<=>H2+MD7D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MD7D+HO2<=>H2O2+MD7D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MD7D+O<=>OH+MD7D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MD7D+O2<=>HO2+MD7D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MD7D+OH<=>H2O+MD7D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MD7D+C2H3<=>C2H4+MD8D7J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD7D+C2H5<=>C2H6+MD8D7J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD7D+CH3<=>CH4+MD8D7J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD7D+H<=>H2+MD8D7J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD7D+HO2<=>H2O2+MD8D7J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD7D+O<=>OH+MD8D7J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD7D+O2<=>HO2+MD8D7J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD7D+OH<=>H2O+MD8D7J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD7D+C2H3<=>C2H4+MD7D6J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD7D+C2H5<=>C2H6+MD7D6J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD7D+CH3<=>CH4+MD7D6J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD7D+H<=>H2+MD7D6J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD7D+HO2<=>H2O2+MD7D6J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD7D+O<=>OH+MD7D6J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD7D+O2<=>HO2+MD7D6J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD7D+OH<=>H2O+MD7D6J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD6D+C2H3<=>C2H4+MD6D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MD6D+C2H5<=>C2H6+MD6D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MD6D+CH3<=>CH4+MD6D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MD6D+CH3O<=>CH3OH+MD6D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MD6D+CH3O2<=>CH3O2H+MD6D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MD6D+H<=>H2+MD6D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MD6D+HO2<=>H2O2+MD6D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MD6D+O<=>OH+MD6D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MD6D+O2<=>HO2+MD6D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MD6D+OH<=>H2O+MD6D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MD6D+C2H3<=>C2H4+MD7D6J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD6D+C2H5<=>C2H6+MD7D6J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD6D+CH3<=>CH4+MD7D6J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD6D+H<=>H2+MD7D6J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD6D+HO2<=>H2O2+MD7D6J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD6D+O<=>OH+MD7D6J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD6D+O2<=>HO2+MD7D6J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD6D+OH<=>H2O+MD7D6J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD6D+C2H3<=>C2H4+MD6D5J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD6D+C2H5<=>C2H6+MD6D5J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD6D+CH3<=>CH4+MD6D5J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD6D+H<=>H2+MD6D5J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD6D+HO2<=>H2O2+MD6D5J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD6D+O<=>OH+MD6D5J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD6D+O2<=>HO2+MD6D5J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD6D+OH<=>H2O+MD6D5J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD5D+C2H3<=>C2H4+MD5D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MD5D+C2H5<=>C2H6+MD5D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MD5D+CH3<=>CH4+MD5D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MD5D+CH3O<=>CH3OH+MD5D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MD5D+CH3O2<=>CH3O2H+MD5D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MD5D+H<=>H2+MD5D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MD5D+HO2<=>H2O2+MD5D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MD5D+O<=>OH+MD5D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MD5D+O2<=>HO2+MD5D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MD5D+OH<=>H2O+MD5D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MD5D+C2H3<=>C2H4+MD6D5J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD5D+C2H5<=>C2H6+MD6D5J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD5D+CH3<=>CH4+MD6D5J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD5D+H<=>H2+MD6D5J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD5D+HO2<=>H2O2+MD6D5J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD5D+O<=>OH+MD6D5J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD5D+O2<=>HO2+MD6D5J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD5D+OH<=>H2O+MD6D5J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD5D+C2H3<=>C2H4+MD5D4J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD5D+C2H5<=>C2H6+MD5D4J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD5D+CH3<=>CH4+MD5D4J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD5D+H<=>H2+MD5D4J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD5D+HO2<=>H2O2+MD5D4J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD5D+O<=>OH+MD5D4J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD5D+O2<=>HO2+MD5D4J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD5D+OH<=>H2O+MD5D4J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD4D+C2H3<=>C2H4+MD4D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MD4D+C2H5<=>C2H6+MD4D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MD4D+CH3<=>CH4+MD4D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MD4D+CH3O<=>CH3OH+MD4D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MD4D+CH3O2<=>CH3O2H+MD4D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MD4D+H<=>H2+MD4D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MD4D+HO2<=>H2O2+MD4D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MD4D+O<=>OH+MD4D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MD4D+O2<=>HO2+MD4D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MD4D+OH<=>H2O+MD4D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MD4D+C2H3<=>C2H4+MD5D4J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD4D+C2H5<=>C2H6+MD5D4J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD4D+CH3<=>CH4+MD5D4J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD4D+H<=>H2+MD5D4J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD4D+HO2<=>H2O2+MD5D4J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD4D+O<=>OH+MD5D4J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD4D+O2<=>HO2+MD5D4J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD4D+OH<=>H2O+MD5D4J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD4D+C2H3<=>C2H4+MD4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD4D+C2H5<=>C2H6+MD4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD4D+CH3<=>CH4+MD4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD4D+H<=>H2+MD4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD4D+HO2<=>H2O2+MD4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD4D+O<=>OH+MD4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD4D+O2<=>HO2+MD4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD4D+OH<=>H2O+MD4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD3D+C2H3<=>C2H4+MD4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD3D+C2H5<=>C2H6+MD4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD3D+CH3<=>CH4+MD4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD3D+H<=>H2+MD4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD3D+HO2<=>H2O2+MD4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD3D+O<=>OH+MD4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD3D+O2<=>HO2+MD4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD3D+OH<=>H2O+MD4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD3D+C2H3<=>C2H4+MD3D2J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD3D+C2H5<=>C2H6+MD3D2J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD3D+CH3<=>CH4+MD3D2J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD3D+H<=>H2+MD3D2J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD3D+HO2<=>H2O2+MD3D2J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD3D+O<=>OH+MD3D2J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD3D+O2<=>HO2+MD3D2J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD3D+OH<=>H2O+MD3D2J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD2D+C2H3<=>C2H4+MD3D2J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD2D+C2H5<=>C2H6+MD3D2J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD2D+CH3<=>CH4+MD3D2J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD2D+H<=>H2+MD3D2J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD2D+HO2<=>H2O2+MD3D2J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD2D+O<=>OH+MD3D2J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD2D+O2<=>HO2+MD3D2J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD2D+OH<=>H2O+MD3D2J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD9D<=>C3H5-A+MS7J 5.375E+21 -1.681 75270.6 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD8D<=>C4H71-4+MH6J 6.693E+21 -1.801 75530.3 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD7D<=>C5H91-5+MF5J 9.422E+21 -1.873 75437.7 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD7D<=>CH3+MN8D7J 5.310E+19 -1.433 76821.4 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD6D<=>C6H111-6+MB4J 2.119E+22 -1.976 75450.7 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD6D<=>C2H5+MO7D6J 2.837E+21 -1.847 75788.3 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD5D<=>C7H131-7+MP3J 2.568E+22 -2.017 75297.5 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD5D<=>NC3H7+MS6D5J 2.863E+21 -1.821 75652.0 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD4D<=>C8H15+ME2J 1.192E+20 -1.639 73397.8 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD4D<=>PC4H9+MH5D4J 3.186E+21 -1.837 75608.2 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD3D<=>CH3OCO+C9H17 4.711E+21 -1.913 78601.6 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD3D<=>C5H11-1+MF4D3J 3.535E+21 -1.841 74458.8 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD2D<=>C5H7O2+C6H13-1 8.616E+23 -2.365 78139.5 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
!MD9D+OH<=>CH2O+MN9J 1.000E+11 0.000 -4000.0 !
!MD9D+OH<=>CH3+MN9*O 1.000E+11 0.000 -4000.0 !
!MD8D+OH<=>CH3CHO+MO8J 1.000E+11 0.000 -4000.0 !
!MD8D+OH<=>C2H5+MO8*O 1.000E+11 0.000 -4000.0 !
!MD7D+OH<=>C2H5CHO+MS7J 1.000E+11 0.000 -4000.0 !
!MD7D+OH<=>NC3H7+MS7*O 1.000E+11 0.000 -4000.0 !
!MD6D+OH<=>C3H7CHO+MH6J 1.000E+11 0.000 -4000.0 !
!MD6D+OH<=>PC4H9+MH6*O 1.000E+11 0.000 -4000.0 !
!MD5D+OH<=>C4H9CHO+MF5J 1.000E+11 0.000 -4000.0 !
!MD5D+OH<=>C5H11-1+MF5*O 1.000E+11 0.000 -4000.0 !
!MD4D+OH<=>C5H11CHO+MB4J 1.000E+11 0.000 -4000.0 !
!MD4D+OH<=>C6H13-1+MB4*O 1.000E+11 0.000 -4000.0 !
!MD3D+OH<=>C6H13CHO+MP3J 1.000E+11 0.000 -4000.0 !
!MD3D+OH<=>C7H15-1+MP3*O 1.000E+11 0.000 -4000.0 !
!MD2D+OH<=>C7H15CHO+ME2J 1.000E+11 0.000 -4000.0 !
!MD2D+OH<=>C8H17-1+ME2*O 1.000E+11 0.000 -4000.0 !
MD9D+O<=>HCO+MN9J 1.580E+07 1.760 -1216.0 !
MD9D+O<=>CH3+MN9J*O 1.580E+07 1.760 -1216.0 !
MD8D+O<=>CH3CO+MO8J 1.580E+07 1.760 -1216.0 !
MD8D+O<=>C2H5+MO8J*O 1.580E+07 1.760 -1216.0 !
MD7D+O<=>C2H5CO+MS7J 1.580E+07 1.760 -1216.0 !
MD7D+O<=>NC3H7+MS7J*O 1.580E+07 1.760 -1216.0 !
MD6D+O<=>NC3H7CO+MH6J 1.580E+07 1.760 -1216.0 !
MD6D+O<=>PC4H9+MH6J*O 1.580E+07 1.760 -1216.0 !
MD5D+O<=>NC4H9CO+MF5J 1.580E+07 1.760 -1216.0 !
MD5D+O<=>C5H11-1+MF5J*O 1.580E+07 1.760 -1216.0 !
MD4D+O<=>NC5H11CO+MB4J 1.580E+07 1.760 -1216.0 !
MD4D+O<=>C6H13-1+MB4J*O 1.580E+07 1.760 -1216.0 !
MD3D+O<=>NC6H13CO+MP3J 1.580E+07 1.760 -1216.0 !
MD3D+O<=>C7H15-1+MP3J*O 1.580E+07 1.760 -1216.0 !
MD2D+O<=>NC7H15CO+ME2J 1.580E+07 1.760 -1216.0 !
MD2D+O<=>C8H17-1+ME2J*O 1.580E+07 1.760 -1216.0 !
MD9D2J<=>MP2D+C7H131-7 3.768E+16 -0.225 32934.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD8D2J<=>MP2D+C7H132-7 1.619E+16 -0.207 32922.1 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD7D2J<=>MP2D+C7H133-7 1.672E+16 -0.209 32967.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD6D2J<=>MP2D+C7H133-1 1.672E+16 -0.209 32967.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD5D2J<=>MP2D+C7H131-3 4.689E+13 0.137 19867.9 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD4D2J<=>MP2D+C7H131-3 2.345E+15 -0.001 46098.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD3D2J<=>MF2D4D+C5H11-1 3.574E+11 2.318 36072.8 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD4D3J<=>MH3D5D+PC4H9 3.449E+12 0.753 39362.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD4D3J<=>CH3OCO+C9H16 5.299E+12 0.669 42346.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD5D4J<=>MS4D6D+NC3H7 5.324E+12 0.706 38362.1 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD5D4J<=>ME2J+C8H14 2.378E+11 0.876 36109.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD6D5J<=>MO5D7D+C2H5 4.665E+12 0.694 38464.5 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD6D5J<=>MP3J+C7H12 2.182E+13 0.519 38268.6 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD7D6J<=>MN6D8D+CH3 8.024E+10 1.213 39380.8 ! calculated from reverse constant
REV / 1.760E+04 2.480 6130.0 /
MD7D6J<=>MB4J+C6H10 4.197E+13 0.534 38373.6 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD8D7J<=>MF5J+C5H8 1.725E+12 0.891 36252.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD9D8J<=>MH6J+C4H6 5.795E+13 0.572 38229.9 ! calculated from reverse constant
REV / 1.600E+04 2.480 6130.0 /
MD10*O+H<=>MD10J*O+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MD10*O+O<=>MD10J*O+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MD10*O+OH<=>MD10J*O+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MD10*O+CH3<=>MD10J*O+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MD10*O+HO2<=>MD10J*O+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MDM*O+H<=>MDMJ*O+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MDM*O+O<=>MDMJ*O+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MDM*O+OH<=>MDMJ*O+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MDM*O+CH3<=>MDMJ*O+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MDM*O+HO2<=>MDMJ*O+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MD10J*O<=>MN9J+CO 1.000E+10 0.000 9600.0 ! idem NC3H7CO
MDMJ*O<=>DAOJ+CO 1.000E+10 0.000 9600.0 ! idem NC3H7CO
!!!!!
!METHYLNONANOATE
!!!!!
MN9J<=>C2H4+MS7J 3.359E+12 0.491 29269.2 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MN8J<=>C3H6+MH6J 4.749E+11 0.755 29099.6 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN7J<=>C4H8-1+MF5J 2.032E+11 0.921 29143.5 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN7J<=>CH3+MO7D 3.104E+09 1.326 30372.5 ! calculated from reverse constant
REV / 1.760E+04 2.480 6130.0 /
MN6J<=>C5H10-1+MB4J 1.498E+12 0.664 28964.1 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN6J<=>C2H5+MS6D 2.510E+11 0.761 29323.1 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN5J<=>C6H12-1+MP3J 1.515E+12 0.647 29069.1 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN5J<=>NC3H7+MH5D 2.177E+11 0.810 29170.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN4J<=>C7H14-1+ME2J 2.195E+10 0.964 26948.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN4J<=>PC4H9+MF4D 2.641E+11 0.782 29148.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN3J<=>C8H16-1+CH3OCO 2.630E+11 0.748 33196.6 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN3J<=>C5H11-1+MB3D 5.081E+11 0.769 30173.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN2J<=>C6H13-1+MP2D 1.461E+16 -0.193 33170.4 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN2J<=>CH3O+C7H15CHCO 5.430E+22 -2.413 45748.3 ! calculated from reverse constant
REV / 5.000e+11 0.000 -1000.0 /
MNMJ<=>CH2O+NC8H17CO 2.142E+25 -3.254 33600.0 ! calculated from reverse constant
REV / 3.890E+11 0.000 10900.0 /
MN9J<=>MN8J 3.560E+10 0.880 37300.0 ! Matheu 2003 1,2 H shift p->s
MN9J<=>MN7J 3.800E+10 0.670 36600.0 ! Matheu 2003 1,3 H shift p->s
MN9J<=>MN6J 7.850E+11 -0.120 20600.0 ! Matheu, 2003 1,4 h-shift p->s
MN5J<=>MN9J 3.670E+12 -0.670 12800.0 ! Orme 2006 1,5 h-shift s->p
MN8J<=>MN7J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MN8J<=>MN6J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MN8J<=>MN5J 7.850E+11 -0.120 23500.0 ! 1,4 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MN8J<=>MN4J 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
MN7J<=>MN6J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MN7J<=>MN5J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MN7J<=>MN4J 7.850E+11 -0.120 23500.0 ! 1,4 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MN7J<=>MN3J 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
MN6J<=>MN5J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV /3.560E+10 0.880 39100.0 /
MN6J<=>MN4J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
REV / 3.800E+10 0.670 38200.0/
MN6J<=>MN3J 7.850E+11 -0.120 23500.0 ! Matheu 2003 1,4 H shift s->s
REV /7.850E+11 -0.120 23500.0 /
MN6J<=>MN2J 3.670E+12 -0.600 11670.0 ! Orme 2006 1,5 h-shift assumed as s->t and enrgy difference between s->s and s->t is equal to 750*x-117 where x is 1,x H-shift
MN5J<=>MN4J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV / 3.560E+10 0.880 39100.0 /
MN5J<=>MN3J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
REV / 3.800E+10 0.670 38200.0/
MN5J<=>MN2J 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift assumed like s->t
MN4J<=>MN2J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MN4J<=>MN3J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV /3.560E+10 0.880 39100.0 /
MN4J<=>MNMJ 4.547E+09 -0.540 18820.0 ! idem MB4J<=>MBMJ
MN3J<=>MNMJ 9.256E+10 -0.650 13900.0 ! idem MB3J<=>MBMJ
MN3J<=>MN2J 1.414E+10 0.860 39470.0 ! idem MB3J<=>MB2J
MN2J<=>MNMJ 2.807E+11 -0.620 26150.0 ! idem MB2J<=>MBMJ
MN8D+C2H3<=>C2H4+MN8D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MN8D+C2H5<=>C2H6+MN8D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MN8D+CH3<=>CH4+MN8D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MN8D+CH3O<=>CH3OH+MN8D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MN8D+CH3O2<=>CH3O2H+MN8D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MN8D+H<=>H2+MN8D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MN8D+HO2<=>H2O2+MN8D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MN8D+O<=>OH+MN8D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MN8D+O2<=>HO2+MN8D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MN8D+OH<=>H2O+MN8D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MN8D+C2H3<=>C2H4+MN8D7J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MN8D+C2H5<=>C2H6+MN8D7J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MN8D+CH3<=>CH4+MN8D7J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MN8D+H<=>H2+MN8D7J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MN8D+HO2<=>H2O2+MN8D7J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MN8D+O<=>OH+MN8D7J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MN8D+O2<=>HO2+MN8D7J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MN8D+OH<=>H2O+MN8D7J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MN8D<=>C3H5-A+MH6J 5.874E+21 -1.691 75299.5 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MN8D+O<=>HCO+MO8J 1.580E+07 1.760 -1216.0 !
MN8D+O<=>CH3+MO8J*O 1.580E+07 1.760 -1216.0 !
MN8D2J<=>MP2D+C6H111-6 2.137E+15 0.021 33111.5 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MN8D7J<=>C4H6+MF5J 1.505E+13 0.661 37538.0 ! calculated from reverse constant
REV / 1.600E+04 2.480 6130.0 /
MN9*O+H<=>MN9J*O+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MN9*O+O<=>MN9J*O+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MN9*O+OH<=>MN9J*O+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MN9*O+CH3<=>MN9J*O+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MN9*O+HO2<=>MN9J*O+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MN9J*O<=>MO8J+CO 1.000E+10 0.000 9600.0 ! idem NC3H7CO
MN6D8D+OH<=>CH2O+MO7D6J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MN6D8D+OH<=>C2H3CHO+MH6J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MN6D8D+O<=>HCO+MO7D6J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MN6D8D+O<=>C2H3CO+MH6J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!
!METHYLOCTANOATE
!!!!!
MO8J<=>C2H4+MH6J 3.546E+12 0.486 29285.1 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MO7J<=>C3H6+MF5J 4.784E+11 0.754 29102.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MO6J<=>C4H8-1+MB4J 3.319E+11 0.858 29092.5 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MO6J<=>CH3+MS6D 2.236E+09 1.364 30291.9 ! calculated from reverse constant
REV / 1.760E+04 2.480 6130.0 /
MO5J<=>C5H10-1+MP3J 1.244E+12 0.673 29043.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MO5J<=>C2H5+MH5D 1.662E+11 0.818 29269.1 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MO4J<=>C6H12-1+ME2J 1.119E+10 1.055 26852.7 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MO4J<=>NC3H7+MF4D 1.742E+11 0.839 29147.8 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MO3J<=>C7H14-1+CH3OCO 4.109E+11 0.779 33156.1 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MO3J<=>PC4H9+MB3D 5.211E+11 0.766 30231.6 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MO2J<=>C5H11-1+MP2D 2.564E+25 -2.840 34632.0 ! calculated from reverse constant
REV / 1.000e+13 0.000 14000.0 /
MO2J<=>CH3O+C6H13CHCO 5.689E+22 -2.413 45785.5 ! calculated from reverse constant
REV / 5.000E+11 0.000 -1000.0 /
!MAMJ<=>CH2O+NC7H15CO 2.422E+25 -3.269 33628.1 ! calculated from reverse constant
!REV / 3.890E+11 0.000 10900.0 /
CH2O+NC7H15CO<=>MAMJ 3.890E+11 0.000 10900.0 ! calculated from reverse constant
REV / 2.422E+25 -3.269 33628.1 /
MO8J<=>MO7J 3.560E+10 0.880 37300.0 ! Matheu 2003 1,2 H shift p->s
MO8J<=>MO6J 3.800E+10 0.670 36600.0 ! Matheu 2003 1,3 H shift p->s
MO8J<=>MO5J 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift p->s
MO4J<=>MO8J 3.670E+12 -0.670 12800.0 ! Orme 2006 1,5 h-shift s->p
MO7J<=>MO6J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MO7J<=>MO5J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MO7J<=>MO4J 7.850E+11 -0.120 23500.0 ! 1,4 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MO7J<=>MO3J 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
MO6J<=>MO5J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MO6J<=>MO4J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MO6J<=>MO3J 7.850E+11 -0.120 23500.0 ! 1,4 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MO6J<=>MO2J 3.670E+12 -0.600 11670.0 ! Orme 2006 1,5 h-shift assumed as s->t and enrgy difference between s->s and s->t is equal to 750*x-117 where x is 1,x H-shift
MO5J<=>MO4J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV / 3.560E+10 0.880 39100.0 /
MO5J<=>MO3J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
REV / 3.800E+10 0.670 38200.0 /
MO5J<=>MO2J 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift assumed like s->t
MO4J<=>MO2J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MO4J<=>MO3J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV / 3.560E+10 0.880 39100.0 /
MO4J<=>MAMJ 4.547E+09 -0.540 18820.0 ! idem MB4J<=>MBMJ
MO3J<=>MAMJ 9.256E+10 -0.650 13900.0 ! idem MB3J<=>MBMJ
MO3J<=>MO2J 1.414E+10 0.860 39470.0 ! idem MB3J<=>MB2J
MO2J<=>MAMJ 2.807E+11 -0.620 26150.0 ! idem MB2J<=>MBMJ
MO7D+C2H3<=>C2H4+MO7D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MO7D+C2H5<=>C2H6+MO7D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MO7D+CH3<=>CH4+MO7D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MO7D+CH3O<=>CH3OH+MO7D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MO7D+CH3O2<=>CH3O2H+MO7D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MO7D+H<=>H2+MO7D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MO7D+HO2<=>H2O2+MO7D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MO7D+O<=>OH+MO7D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MO7D+O2<=>HO2+MO7D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MO7D+OH<=>H2O+MO7D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MO7D+C2H3<=>C2H4+MO7D6J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MO7D+C2H5<=>C2H6+MO7D6J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MO7D+CH3<=>CH4+MO7D6J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MO7D+H<=>H2+MO7D6J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MO7D+HO2<=>H2O2+MO7D6J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MO7D+O<=>OH+MO7D6J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MO7D+O2<=>HO2+MO7D6J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MO7D+OH<=>H2O+MO7D6J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MO7D<=>C3H5-A+MF5J 4.208E+21 -1.649 75238.4 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MO7D+O<=>HCO+MS7J 1.580E+07 1.760 -1216.0 !
MO7D+O<=>CH3+MS7J*O 1.580E+07 1.760 -1216.0 !
MO7D2J<=>MP2D+C5H91-5 2.323E+16 -0.161 33146.4 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MO7D6J<=>C4H6+MB4J 1.067E+14 0.499 38228.5 ! calculated from reverse constant
REV / 1.600E+04 2.480 6130.0 /
MO8*O+H<=>MO8J*O+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MO8*O+O<=>MO8J*O+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MO8*O+OH<=>MO8J*O+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MO8*O+CH3<=>MO8J*O+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MO8*O+HO2<=>MO8J*O+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MO8J*O<=>MS7J+CO 1.000E+10 0.000 9600.0 ! idem NC3H7CO
MO5D7D+OH<=>CH2O+MS6D5J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MO5D7D+OH<=>C2H3CHO+MF5J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MO5D7D+O<=>HCO+MS6D5J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MO5D7D+O<=>C2H3CO+MF5J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!
!METHYLHEPTANOATE
!!!!!
MS7J<=>C2H4+MF5J 3.077E+12 0.504 29251.5 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MS6J<=>C3H6+MB4J 8.261E+11 0.685 29064.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MS5J<=>C4H8-1+MP3J 3.837E+11 0.823 29219.5 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MS5J<=>CH3+MH5D 2.061E+09 1.377 30286.1 ! calculated from reverse constant
REV / 1.760E+04 2.480 6130.0 /
MS4J<=>C5H10-1+ME2J 1.191E+10 1.043 26841.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MS4J<=>C2H5+MF4D 1.723E+11 0.809 29261.4 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MS3J<=>C6H12-1+CH3OCO 2.715E+11 0.832 33075.4 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MS3J<=>NC3H7+MB3D 4.457E+11 0.786 30245.9 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MS2J<=>PC4H9+MP2D 1.251E+25 -2.649 41239.7 ! calculated from reverse constant
REV / 1.000E+13 0.000 14000.0 /
MS2J<=>CH3O+C5H11CHCO 4.285E+22 -2.377 45732.9 ! calculated from reverse constant
REV / 5.000E+11 0.000 -1000.0 /
MSMJ<=>CH2O+NC6H13CO 1.616E+25 -3.218 33550.0 ! calculated from reverse constant
REV / 3.890E+11 0.000 10900.0 /
MS7J<=>MS6J 3.560E+10 0.880 37300.0 ! Matheu 2003 1,2 H shift p->s
MS7J<=>MS5J 3.800E+10 0.670 36600.0 ! Matheu 2003 1,3 H shift p->s
MS7J<=>MS4J 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift p->s
MS3J<=>MS7J 3.670E+12 -0.670 12800.0 ! Orme 2006 1,5 h-shift s->p
MS6J<=>MS5J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MS6J<=>MS4J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MS6J<=>MS3J 7.850E+11 -0.120 23500.0 ! 1,4 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MS6J<=>MS2J 3.670E+12 -0.600 11670.0 ! Orme 2006 1,5 h-shift assumed as s->t and enrgy difference between s->s and s->t is equal to 750*x-117 where x is 1,x H-shift
MS5J<=>MS4J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MS5J<=>MS3J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MS5J<=>MS2J 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift assumed like s->t
MS4J<=>MS2J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MS4J<=>MS3J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV / 3.560E+10 0.880 39100.0 /
MS4J<=>MSMJ 4.547E+09 -0.540 18820.0 ! idem MB4J<=>MBMJ
MS3J<=>MSMJ 9.256E+10 -0.650 13900.0 ! idem MB3J<=>MBMJ
MS3J<=>MS2J 1.414E+10 0.860 39470.0 ! idem MB3J<=>MB2J
MS2J<=>MSMJ 2.807E+11 -0.620 26150.0 ! idem MB2J<=>MBMJ
MS6D+C2H3<=>C2H4+MS6D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MS6D+C2H5<=>C2H6+MS6D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MS6D+CH3<=>CH4+MS6D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MS6D+CH3O<=>CH3OH+MS6D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MS6D+CH3O2<=>CH3O2H+MS6D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MS6D+H<=>H2+MS6D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MS6D+HO2<=>H2O2+MS6D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MS6D+O<=>OH+MS6D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MS6D+O2<=>HO2+MS6D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MS6D+OH<=>H2O+MS6D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MS6D+C2H3<=>C2H4+MS6D5J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MS6D+C2H5<=>C2H6+MS6D5J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MS6D+CH3<=>CH4+MS6D5J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MS6D+H<=>H2+MS6D5J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MS6D+HO2<=>H2O2+MS6D5J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MS6D+O<=>OH+MS6D5J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MS6D+O2<=>HO2+MS6D5J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MS6D+OH<=>H2O+MS6D5J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MS6D<=>C3H5-A+MB4J 9.540E+21 -1.750 75268.0 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MS6D+O<=>HCO+MH6J 1.580E+07 1.760 -1216.0 !
MS6D+O<=>CH3+MH6J*O 1.580E+07 1.760 -1216.0 !
MS6D2J<=>MP2D+C4H71-4 2.602E+16 -0.174 33174.8 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MS6D5J<=>C4H6+MP3J 1.151E+14 0.473 38344.7 ! calculated from reverse constant
REV / 1.600E+04 2.480 6130.0 /
MS7*O+H<=>MS7J*O+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MS7*O+O<=>MS7J*O+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MS7*O+OH<=>MS7J*O+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MS7*O+CH3<=>MS7J*O+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MS7*O+HO2<=>MS7J*O+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MS7J*O<=>MH6J+CO 1.000E+10 0.000 9600.0 ! idem NC3H7CO
MS4D6D+OH<=>CH2O+MH5D4J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MS4D6D+OH<=>C2H3CHO+MB4J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MS4D6D+O<=>HCO+MH5D4J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MS4D6D+O<=>C2H3CO+MB4J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
C7H12+O<=>HCO+C6H111-6 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
C7H12+O<=>C2H3CO+PC4H9 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
C7H12+OH<=>CH2O+C6H111-6 1.00E+11 0.000 -4000.0
REV/ 0.000E+00 0.00 0.000E+00 /
C7H12+OH<=>C2H3CHO+PC4H9 1.00E+11 0.000 -4000.0
REV/ 0.000E+00 0.00 0.000E+00 /
C6H10+O<=>HCO+C5H91-5 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
C6H10+O<=>C2H3CO+NC3H7 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
C6H10+OH<=>CH2O+C5H91-5 1.00E+11 0.000 -4000.0
REV/ 0.000E+00 0.00 0.000E+00 /
C6H10+OH<=>C2H3CHO+NC3H7 1.00E+11 0.000 -4000.0
REV/ 0.000E+00 0.00 0.000E+00 /
! Excited OH Model from Petersen et al.
CH+O2<=>CO+OH* 3.240E+14 -0.400 4150.0
H+O+M<=>OH*+M 3.100E+14 0.000 10000.0
OH*+AR<=>OH+AR 2.170E+10 0.500 2060.0
OH*+H2O<=>OH+H2O 5.920E+12 0.500 -861.0
OH*+CO2<=>OH+CO2 2.750E+12 0.500 -968.0
OH*+CO<=>OH+CO 3.230E+12 0.500 -787.0
OH*+H2<=>OH+H2 2.950E+12 0.500 -444.0
OH*+O2<=>OH+O2 2.100E+12 0.500 -482.0
OH*+OH<=>OH+OH 1.500E+12 0.500 0.0
OH*+H<=>OH+H 1.500E+12 0.500 0.0
OH*+O<=>OH+O 1.500E+12 0.500 0.0
OH*+CH4<=>OH+CH4 3.360E+12 0.500 -635.0
OH*+N2<=>OH+N2 1.080E+11 0.500 -1238.0
OH*<=>OH+HV 1.400E+06 0.000 0.0
!Excited CH MODEL from Petersen et al.
C2H+O<=>CH*+CO 5.200E+11 0.000 2600.
CH*+AR<=>CH+AR 4.000E+10 0.500 0.0
CH*+H2O<=>CH+H2O 5.300E+13 0.000 0.0
CH*+O2<=>CH+O2 2.480E+06 2.140 -1700.0
CH*+H2<=>CH+H2 1.470E+14 0.000 1361.0
CH*+CO<=>CH+CO 2.440E+12 0.500 0.0
CH*+CO2<=>CH+CO2 2.410E-01 4.300 -1694.0
CH*+CH4<=>CH+CH4 1.730E+13 0.000 167.0
CH*+N2<=>CH+N2 3.030E+02 3.400 -381.0
CH*<=>CH+HV 1.860E+06 0.000 0.0
END