! 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
! Reduced with Chem-RC (PFA method) Threshold value of 0.40
ELEMENTS
C H N O AR HE
END
SPECIES
H H2 O O2 OH
H2O N2 HO2 H2O2 AR
CO CO2 CH2O HCO HO2CHO
O2CHO HOCHO OCHO HOCH2O CH3OH
CH2OH CH3O CH3O2H CH3O2 CH4
CH3 CH2 CH2(S) CH C2H6
C2H5 C2H4 C2H3 C2H2 C2H
CH3CHO CH3CO CH2CHO CH2CO HCCO
CH3CO2 C2H5OH C2H5O SC2H4OH C2H5O2H
C2H5O2 C2H4O1-2 C2H3O1-2 CH3COCH2 C2H3CHO
C2H3CO C2H5CHO C2H5CO CH3OCH3 CH3OCH2
CH3OCH2O2 CH2OCH2O2H CH3OCH2O O2CH2OCH2O2H HO2CH2OCHO
C3H8 IC3H7 NC3H7 C3H6 C3H5-A
C3H5-T C3H4-P C3H4-A C3H3 C3H2
C3H5O C3H6OOH1-2 C3H6OOH2-1 NC3H7O2 IC3H7O2
NC3H7O C3H6O1-2 CH3CHCO C4H8-1 C4H8-2
PC4H9 SC4H9 C4H71-3 C4H6 C4H7O
PC4H8OH C4H8OH-1O2 NC3H7CO C2H5CHCO NC4H9CO
MF MF5J MF4J MF3J MF2J
MFMJ MF4D2J MF4D3J MF3D MF3D2J
MF2D MF2D4D C3H7CHCO MB MB2J
MB3J MB4J MBMJ MB2D MB3D
C5H7O2 MB2O MB3O MB4O MBMO
MB2OH3J MB3OH4J MB2OH3OO MB3OH4OO MBMOO
MB3OO BAOJ BA4J MP MP3J
MP2J MPMJ MP2D MP2D3J MP2D2J
MP2DMJ MP2OH3J MP2OH3OO MP3*O MP3J*O
ME ME2J MEMJ ME2*O ME2J*O
CH3OCHO CH2OCHO CH3OCO OCH2OCHO HOOCH2OCHO
HOCH2OCO EF EFP EFS EFF
CH2CHCHCO CJHCHCHCO CH3CHCHO CH2COOH C2H3CO2
MFMO2 MF2O2 MF3O2 MF4O2 MFMOOH2J
MF2OOH4J MF3OOH2J MF4OOH2J MFOM-2 MFO2-3
MFO2-4 MF2OOH4O2 MF4OOH2O2 MFKET24 MFKET42
MBMO2 MB2O2 MB3O2 MB4O2 MB4OOH
MB3OOH MBMOOH MBMOOH2J MBMOOH3J MB2OOH3J
MB2OOH4J MB3OOH2J MB4OOH2J MBOM-2 MBOM-3
MBO2-4 MB2OOH4O2 MBKET24 MPMO2 MP2O2
MP3O2 MP3O MP2O MPMO MP3OOH
MP2OOH MPMOOH MPMOOH2J MP2OOHMJ MP2OOH3J
MP3OOHMJ MP3OOH2J MPOM-2 MPOM-3 MPO2-3
MPM*O2J MPM*O3J MP2*OMJ MP2*O3J MP3*OMJ
MP3*O2J MP2OOHMO2 MPKET2M MPKET2MO ME2O2
MEMO2 MEMO ME2O ME2OOH MEMOOH
MEMOOH2J ME2OOHMJ MEOM-2 ME2*OMJ MEM*O2J
ME2OOHMO2 MEKET2M MEKET2MO CHOCO2J CHOCH2CO
CH3COCH2CO HCOCO CH3COCO C2H5COCO C3H7COCO
MBM*O3D MB2*O3D MB4*O3D MF2*O4D MF3*O4D
MF5*O4D
BAOJ2*O BAOJ3*O PAOJ
PAOJ2*O PAOJ3*O EAOJ2*O C2H5COCHCO
CHOCHCO MPMJ*O2D
MBMJ*O3D MBMJ2*O3D BAOJ3D
MB4OO2*O MB4OOH2*O MB4O2*O
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/
!KD-> AR/0.0/ HE/0.0/
AR/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
!KD-> 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/
!KD-> AR/0.0/ HE/0.0/
AR/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
!KD-> 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/
!KD-> AR/0.75/ HE/0.75/
AR/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/
!KD-> HE/1.10/ N2/2.00/
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/
!KD-> H2/2.0/ H2O/14/ O2/0.78/ CO/1.9/ CO2/3.8/ AR/0.67/ HE/0.8/
H2/2.0/ H2O/14/ O2/0.78/ CO/1.9/ CO2/3.8/ AR/0.67/
!=================================================================================
! 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/
!KD-> HE/0.65/ H2O2/7.7/
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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
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<=>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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+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 /
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+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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<=>SC2H4OH+HO2 1.500E+13 0.000 5.015E+04
REV/ 1.946E+11 0.089 4.879E+03 /
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<=>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<=>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<=>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<=>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<=>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<=>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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ACETONE/PROPANONE CH3COCH3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3COCH2<=>CH2CO+CH3 1.000E+14 0.000 3.100E+04
REV/ 1.000E+11 0.000 6.000E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+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+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+CH3OCH2O2<=>O2+CH3OCH2O+CH3OCH2O 2.210E+23 -4.500 0.000E+00
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 /
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 /
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<=>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-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-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-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-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-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-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-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+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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-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 /
CH3O2+NC3H7<=>CH3O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 3.890E+14 -0.394 2.955E+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+CH3O2<=>NC3H7O+CH3O+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+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<=>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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
IC3H7O2<=>C3H6OOH2-1 1.800E+12 0.000 2.940E+04
REV/ 1.122E+10 0.119 1.181E+04 /
C3H6OOH1-2<=>C3H6O1-2+OH 6.000E+11 0.000 2.200E+04
REV/ 1.150E+11 0.490 3.837E+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 /
C3H6OOH1-2<=>C2H4+CH2O+OH 1.310E+33 -7.010 4.812E+04
REV/ 0.000E+00 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 /
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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! n-BUTANE C4H10 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+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 /
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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BUTENYL RADICALS C4H7 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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 /
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 LOW-TEMPERATURE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BUTANAL REACTION SET
NC3H7CO<=>NC3H7+CO 1.000E+11 0.000 9.600E+03
REV/ 2.193E+03 1.763 -1.100E+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! N-PENTANE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTANAL NC4H9CHO REACTIONS
NC4H9CO<=>PC4H9+CO 1.000E+11 0.00 9.600E+03
REV/ 1.000E+11 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
CH2OCHO+HO2<=>HOOCH2OCHO 7.000E+12 0.000 -1000.0
OCH2OCHO+OH<=>HOOCH2OCHO 1.550E+06 2.410 -4132.0 ! Reverse of NC3H7O2H<=>NC3H7O+OH computed from forward expressions of Healy et al,
CH3OCO+CH3O<=>OCH2OCHO+CH3 7.000E+12 0.000 -1000.0
!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+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+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+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
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 /
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 /
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 /
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 /
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 /
CH2COOH<=>CH2CO+OH 1.690E+18 -1.18 5.372E+04
REV/ 2.600E+12 0.00 -6.140E+02 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
!KD-> MF<=>CH3+FAOJ 1.255E+22 -2.023 87992.2
!KD-> REV / 9.999E+12 0.000 0.0 /
MF<=>CH3O+NC4H9CO 4.059E+21 -1.396 98842.0
REV / 3.412E+09 0.950 -1287.0 /
MF<=>CH3OCO+PC4H9 9.215E+22 -1.855 92912.1
REV / 6.642E+11 0.310 50.0 /
MF<=>ME2J+NC3H7 4.856E+22 -1.923 86653.8
REV / 9.932E+12 0.000 0.0 /
MF<=>MP3J+C2H5 3.212E+24 -2.292 88937.2
REV / 8.000E+12 0.000 0.0 /
MF<=>MB4J+CH3 9.632E+18 -0.927 87058.2
REV / 1.250E+09 0.940 -2800.0 /
MF<=>ME+C3H6 4.000E+12 0.000 68000.0
REV/ 5.063E+03 2.068 47354.2 /
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 /
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
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
MF2D<=>CH3+C5H7O2 7.231E+16 -0.340 77724.7
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 /
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 /
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 !
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
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
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 !
! MFiO2 ISOMERIZATIONS TO MDiJKO2H
MFMO2<=>MFMOOH2J 3.125E+09 0.000 19050.0 !12-I 7S
MF2O2<=>MF2OOH4J 2.500E+10 0.000 20850.0 !12-I 6S
MF3O2<=>MF3OOH2J 2.000E+11 0.000 26850.0 !12-I 5S
MF4O2<=>MF4OOH2J 2.500E+10 0.000 20850.0 !12-I 6S
! HO2 concerted elimination
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
MF2OOH4J<=>MFO2-4+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane Formation
MF3OOH2J<=>MFO2-3+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
! METHYLPENTENOATES FORMATION FROM MDiJKOOH
MF2D+HO2<=>MF3OOH2J 1.000E+11 0.000 11750.0 ! Herbinet 2009
! MFiJKOOH DECOMPOSITION TO OF+ALKENE+ALDEHYDE
MF4OOH2J=>MP2D+CH3CHO+OH 5.364E+17 -1.400 26750.0 ! Herbinet 2009
MF2OOH4J=>C3H6+ME2*O+OH 5.364E+17 -1.400 26750.0 ! Herbinet 2009
! SECOND O2 ADDITION
MF2OOH4J+O2<=>MF2OOH4O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF4OOH2J+O2<=>MF4OOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MF2OOH4O2<=>MFKET24+OH 1.250E+10 0.000 17850.0 !23 6S
MF4OOH2O2<=>MFKET42+OH 1.250E+10 0.000 17850.0 !23 6S
! KETOHYDROPEROXYDES DECOMPOSITION (1 STEP)
MFKET24=>OH+MP2*O3J+CH3CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET42=>OH+CH3COCH2+ME2*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
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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLBUTANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
MB4J+O2<=>MB4O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MB3J+O2<=>MB3O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MB2J+O2<=>MB2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MBMJ+O2<=>MBMO2 4.520E+12 0.000 0.0 ! Herbinet 2009
! OXIDATION REACTIONS
MB4J+O2<=>MB3D+HO2 1.600E+12 0.000 5000.0 ! Herbinet 2009 (Nancy, EXGAS)
! MBiJ+MBiO2 REACTIONS
! HYDROPEROXYMETHYLDECANOATE FORMATION REACTIONS
MBMO2+HO2<=>MBMOOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MB3O2+HO2<=>MB3OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MB4O2+HO2<=>MB4OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MBMO2+H2O2<=>MBMOOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MB3O2+H2O2<=>MB3OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MB4O2+H2O2<=>MB4OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MBMO2+CH3O2<=>MBMO+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MB2O2+CH3O2<=>MB2O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MB3O2+CH3O2<=>MB3O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MB4O2+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
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
MBMO2<=>MBMOOH2J 3.125E+09 0.000 19050.0 !12-I 7s
MBMO2<=>MBMOOH3J 3.912E+08 0.000 22050.0 !12-I 8s
MB2O2<=>MB2OOH3J 2.000E+11 0.000 26850.0 !12-I 5s
MB2O2<=>MB2OOH4J 3.750E+10 0.000 24400.0 !12-I 6P
MB3O2<=>MB3OOH2J 2.000E+11 0.000 26850.0 !12-I 5s
MB4O2<=>MB4OOH2J 2.500E+10 0.000 20850.0 !12-I 6s
! HO2 concerted elimination
MB4O2<=>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
MB3O2<=>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
MB3O2<=>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
MB2O2<=>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
MB2OOH4J<=>MBO2-4+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane 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
! 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
MB2OOH4J+O2<=>MB2OOH4O2 4.520E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MB2OOH4O2<=>MBKET24+OH 1.250E+10 0.000 17850.0 !23 6s
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MBKET24=>OH+MP2*O3J+CH2O 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-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
MBO2-4+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
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
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
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
MP2OOHMJ+O2<=>MP2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MP2OOHMO2<=>MPKET2M+OH 3.125E+09 0.000 16050.0 !23 7s
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MPKET2M<=>OH+MPKET2MO 1.050E+16 0.000 41600.0 ! Herbinet 2009
! STEP 2
PAOJ2*O+CH2O<=>MPKET2MO 1.500E+11 0.000 11900.0 ! Herbinet 2009 (from MB MECHanism)
! 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)
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
ME2OOHMJ+O2<=>ME2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
ME2OOHMO2<=>MEKET2M+OH 6.250E+09 0.000 19350.0 !23 7P
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MEKET2M<=>OH+MEKET2MO 1.050E+16 0.000 41600.0 ! Herbinet 2009
! STEP 2
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
! 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)
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+HCO<=>HCOCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
! REACTIONS ADDED TO COMPLETE THE MODEL
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
END! 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
! Reduced with Chem-RC (PFA method) Threshold value of 0.40
ELEMENTS
C H N O AR HE
END
SPECIES
H H2 O O2 OH
H2O N2 HO2 H2O2 AR
CO CO2 CH2O HCO HO2CHO
O2CHO HOCHO OCHO HOCH2O CH3OH
CH2OH CH3O CH3O2H CH3O2 CH4
CH3 CH2 CH2(S) CH C2H6
C2H5 C2H4 C2H3 C2H2 C2H
CH3CHO CH3CO CH2CHO CH2CO HCCO
CH3CO2 C2H5OH C2H5O SC2H4OH C2H5O2H
C2H5O2 C2H4O1-2 C2H3O1-2 CH3COCH2 C2H3CHO
C2H3CO C2H5CHO C2H5CO CH3OCH3 CH3OCH2
CH3OCH2O2 CH2OCH2O2H CH3OCH2O O2CH2OCH2O2H HO2CH2OCHO
C3H8 IC3H7 NC3H7 C3H6 C3H5-A
C3H5-T C3H4-P C3H4-A C3H3 C3H2
C3H5O C3H6OOH1-2 C3H6OOH2-1 NC3H7O2 IC3H7O2
NC3H7O C3H6O1-2 CH3CHCO C4H8-1 C4H8-2
PC4H9 SC4H9 C4H71-3 C4H6 C4H7O
PC4H8OH C4H8OH-1O2 NC3H7CO C2H5CHCO NC4H9CO
MF MF5J MF4J MF3J MF2J
MFMJ MF4D2J MF4D3J MF3D MF3D2J
MF2D MF2D4D C3H7CHCO MB MB2J
MB3J MB4J MBMJ MB2D MB3D
C5H7O2 MB2O MB3O MB4O MBMO
MB2OH3J MB3OH4J MB2OH3OO MB3OH4OO MBMOO
MB3OO BAOJ BA4J MP MP3J
MP2J MPMJ MP2D MP2D3J MP2D2J
MP2DMJ MP2OH3J MP2OH3OO MP3*O MP3J*O
ME ME2J MEMJ ME2*O ME2J*O
CH3OCHO CH2OCHO CH3OCO OCH2OCHO HOOCH2OCHO
HOCH2OCO EF EFP EFS EFF
CH2CHCHCO CJHCHCHCO CH3CHCHO CH2COOH C2H3CO2
MFMO2 MF2O2 MF3O2 MF4O2 MFMOOH2J
MF2OOH4J MF3OOH2J MF4OOH2J MFOM-2 MFO2-3
MFO2-4 MF2OOH4O2 MF4OOH2O2 MFKET24 MFKET42
MBMO2 MB2O2 MB3O2 MB4O2 MB4OOH
MB3OOH MBMOOH MBMOOH2J MBMOOH3J MB2OOH3J
MB2OOH4J MB3OOH2J MB4OOH2J MBOM-2 MBOM-3
MBO2-4 MB2OOH4O2 MBKET24 MPMO2 MP2O2
MP3O2 MP3O MP2O MPMO MP3OOH
MP2OOH MPMOOH MPMOOH2J MP2OOHMJ MP2OOH3J
MP3OOHMJ MP3OOH2J MPOM-2 MPOM-3 MPO2-3
MPM*O2J MPM*O3J MP2*OMJ MP2*O3J MP3*OMJ
MP3*O2J MP2OOHMO2 MPKET2M MPKET2MO ME2O2
MEMO2 MEMO ME2O ME2OOH MEMOOH
MEMOOH2J ME2OOHMJ MEOM-2 ME2*OMJ MEM*O2J
ME2OOHMO2 MEKET2M MEKET2MO CHOCO2J CHOCH2CO
CH3COCH2CO HCOCO CH3COCO C2H5COCO C3H7COCO
MBM*O3D MB2*O3D MB4*O3D MF2*O4D MF3*O4D
MF5*O4D
BAOJ2*O BAOJ3*O PAOJ
PAOJ2*O PAOJ3*O EAOJ2*O C2H5COCHCO
CHOCHCO MPMJ*O2D
MBMJ*O3D MBMJ2*O3D BAOJ3D
MB4OO2*O MB4OOH2*O MB4O2*O
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/
!KD-> AR/0.0/ HE/0.0/
AR/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
!KD-> 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/
!KD-> AR/0.0/ HE/0.0/
AR/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
!KD-> 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/
!KD-> AR/0.75/ HE/0.75/
AR/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/
!KD-> HE/1.10/ N2/2.00/
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/
!KD-> H2/2.0/ H2O/14/ O2/0.78/ CO/1.9/ CO2/3.8/ AR/0.67/ HE/0.8/
H2/2.0/ H2O/14/ O2/0.78/ CO/1.9/ CO2/3.8/ AR/0.67/
!=================================================================================
! 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/
!KD-> HE/0.65/ H2O2/7.7/
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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
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<=>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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+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 /
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+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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<=>SC2H4OH+HO2 1.500E+13 0.000 5.015E+04
REV/ 1.946E+11 0.089 4.879E+03 /
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<=>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<=>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<=>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<=>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<=>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<=>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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ACETONE/PROPANONE CH3COCH3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3COCH2<=>CH2CO+CH3 1.000E+14 0.000 3.100E+04
REV/ 1.000E+11 0.000 6.000E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+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+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+CH3OCH2O2<=>O2+CH3OCH2O+CH3OCH2O 2.210E+23 -4.500 0.000E+00
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 /
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 /
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<=>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-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-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-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-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-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-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-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+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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-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 /
CH3O2+NC3H7<=>CH3O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 3.890E+14 -0.394 2.955E+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+CH3O2<=>NC3H7O+CH3O+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+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<=>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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
IC3H7O2<=>C3H6OOH2-1 1.800E+12 0.000 2.940E+04
REV/ 1.122E+10 0.119 1.181E+04 /
C3H6OOH1-2<=>C3H6O1-2+OH 6.000E+11 0.000 2.200E+04
REV/ 1.150E+11 0.490 3.837E+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 /
C3H6OOH1-2<=>C2H4+CH2O+OH 1.310E+33 -7.010 4.812E+04
REV/ 0.000E+00 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 /
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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! n-BUTANE C4H10 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+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 /
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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BUTENYL RADICALS C4H7 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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 /
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 LOW-TEMPERATURE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BUTANAL REACTION SET
NC3H7CO<=>NC3H7+CO 1.000E+11 0.000 9.600E+03
REV/ 2.193E+03 1.763 -1.100E+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! N-PENTANE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTANAL NC4H9CHO REACTIONS
NC4H9CO<=>PC4H9+CO 1.000E+11 0.00 9.600E+03
REV/ 1.000E+11 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
CH2OCHO+HO2<=>HOOCH2OCHO 7.000E+12 0.000 -1000.0
OCH2OCHO+OH<=>HOOCH2OCHO 1.550E+06 2.410 -4132.0 ! Reverse of NC3H7O2H<=>NC3H7O+OH computed from forward expressions of Healy et al,
CH3OCO+CH3O<=>OCH2OCHO+CH3 7.000E+12 0.000 -1000.0
!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+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+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+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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
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 /
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 /
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 /
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 /
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 /
CH2COOH<=>CH2CO+OH 1.690E+18 -1.18 5.372E+04
REV/ 2.600E+12 0.00 -6.140E+02 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
!KD-> MF<=>CH3+FAOJ 1.255E+22 -2.023 87992.2
!KD-> REV / 9.999E+12 0.000 0.0 /
MF<=>CH3O+NC4H9CO 4.059E+21 -1.396 98842.0
REV / 3.412E+09 0.950 -1287.0 /
MF<=>CH3OCO+PC4H9 9.215E+22 -1.855 92912.1
REV / 6.642E+11 0.310 50.0 /
MF<=>ME2J+NC3H7 4.856E+22 -1.923 86653.8
REV / 9.932E+12 0.000 0.0 /
MF<=>MP3J+C2H5 3.212E+24 -2.292 88937.2
REV / 8.000E+12 0.000 0.0 /
MF<=>MB4J+CH3 9.632E+18 -0.927 87058.2
REV / 1.250E+09 0.940 -2800.0 /
MF<=>ME+C3H6 4.000E+12 0.000 68000.0
REV/ 5.063E+03 2.068 47354.2 /
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 /
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
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
MF2D<=>CH3+C5H7O2 7.231E+16 -0.340 77724.7
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 /
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 /
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 !
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
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
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 !
! MFiO2 ISOMERIZATIONS TO MDiJKO2H
MFMO2<=>MFMOOH2J 3.125E+09 0.000 19050.0 !12-I 7S
MF2O2<=>MF2OOH4J 2.500E+10 0.000 20850.0 !12-I 6S
MF3O2<=>MF3OOH2J 2.000E+11 0.000 26850.0 !12-I 5S
MF4O2<=>MF4OOH2J 2.500E+10 0.000 20850.0 !12-I 6S
! HO2 concerted elimination
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
MF2OOH4J<=>MFO2-4+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane Formation
MF3OOH2J<=>MFO2-3+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
! METHYLPENTENOATES FORMATION FROM MDiJKOOH
MF2D+HO2<=>MF3OOH2J 1.000E+11 0.000 11750.0 ! Herbinet 2009
! MFiJKOOH DECOMPOSITION TO OF+ALKENE+ALDEHYDE
MF4OOH2J=>MP2D+CH3CHO+OH 5.364E+17 -1.400 26750.0 ! Herbinet 2009
MF2OOH4J=>C3H6+ME2*O+OH 5.364E+17 -1.400 26750.0 ! Herbinet 2009
! SECOND O2 ADDITION
MF2OOH4J+O2<=>MF2OOH4O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MF4OOH2J+O2<=>MF4OOH2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MF2OOH4O2<=>MFKET24+OH 1.250E+10 0.000 17850.0 !23 6S
MF4OOH2O2<=>MFKET42+OH 1.250E+10 0.000 17850.0 !23 6S
! KETOHYDROPEROXYDES DECOMPOSITION (1 STEP)
MFKET24=>OH+MP2*O3J+CH3CHO 1.050E+16 0.000 41600.0 ! Herbinet 2009
MFKET42=>OH+CH3COCH2+ME2*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
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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLBUTANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
MB4J+O2<=>MB4O2 4.520E+12 0.000 0.0 ! Herbinet 2009
MB3J+O2<=>MB3O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MB2J+O2<=>MB2O2 7.540E+12 0.000 0.0 ! Herbinet 2009
MBMJ+O2<=>MBMO2 4.520E+12 0.000 0.0 ! Herbinet 2009
! OXIDATION REACTIONS
MB4J+O2<=>MB3D+HO2 1.600E+12 0.000 5000.0 ! Herbinet 2009 (Nancy, EXGAS)
! MBiJ+MBiO2 REACTIONS
! HYDROPEROXYMETHYLDECANOATE FORMATION REACTIONS
MBMO2+HO2<=>MBMOOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MB3O2+HO2<=>MB3OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MB4O2+HO2<=>MB4OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MBMO2+H2O2<=>MBMOOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MB3O2+H2O2<=>MB3OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MB4O2+H2O2<=>MB4OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MBMO2+CH3O2<=>MBMO+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MB2O2+CH3O2<=>MB2O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MB3O2+CH3O2<=>MB3O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
MB4O2+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
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
MBMO2<=>MBMOOH2J 3.125E+09 0.000 19050.0 !12-I 7s
MBMO2<=>MBMOOH3J 3.912E+08 0.000 22050.0 !12-I 8s
MB2O2<=>MB2OOH3J 2.000E+11 0.000 26850.0 !12-I 5s
MB2O2<=>MB2OOH4J 3.750E+10 0.000 24400.0 !12-I 6P
MB3O2<=>MB3OOH2J 2.000E+11 0.000 26850.0 !12-I 5s
MB4O2<=>MB4OOH2J 2.500E+10 0.000 20850.0 !12-I 6s
! HO2 concerted elimination
MB4O2<=>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
MB3O2<=>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
MB3O2<=>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
MB2O2<=>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
MB2OOH4J<=>MBO2-4+OH 7.500E+10 0.000 15250.0 ! Herbinet 2009 Subsituted Oxetane 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
! 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
MB2OOH4J+O2<=>MB2OOH4O2 4.520E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MB2OOH4O2<=>MBKET24+OH 1.250E+10 0.000 17850.0 !23 6s
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MBKET24=>OH+MP2*O3J+CH2O 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-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
MBO2-4+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
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
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
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
MP2OOHMJ+O2<=>MP2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
MP2OOHMO2<=>MPKET2M+OH 3.125E+09 0.000 16050.0 !23 7s
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MPKET2M<=>OH+MPKET2MO 1.050E+16 0.000 41600.0 ! Herbinet 2009
! STEP 2
PAOJ2*O+CH2O<=>MPKET2MO 1.500E+11 0.000 11900.0 ! Herbinet 2009 (from MB MECHanism)
! 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)
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
ME2OOHMJ+O2<=>ME2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
ME2OOHMO2<=>MEKET2M+OH 6.250E+09 0.000 19350.0 !23 7P
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MEKET2M<=>OH+MEKET2MO 1.050E+16 0.000 41600.0 ! Herbinet 2009
! STEP 2
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
! 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)
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+HCO<=>HCOCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
! REACTIONS ADDED TO COMPLETE THE MODEL
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
END