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!****************************************************************************
! 68-SPECIES SKELETAL MECHANISM FOR N-HEPTANE
!
! TIANFENG LU, CHUNG K. LAW, CHUN SANG YOO, JACQUELINE H. CHEN,
! "DYNAMIC STIFFNESS REMOVAL FOR DIRECT NUMERICAL SIMULATIONS"
! COMBUSTION AND FLAME 156 (2009) .
!
! CONTACT:
! PROF. TIANFENG LU
! DEPARTMENT OF MECHANICAL ENGINEERING
! UNIVERSITY OF CONNECTICUT
! STORRS, CT 06269-3139
! EMAIL: [email protected]
!****************************************************************************
ELEMENTS
H C O N
END
SPECIES
H H2 O O2
OH H2O CO HCO
CO2 CH3 CH4 HO2
H2O2 CH2O CH3O C2H6
C2H4 C2H5 C2H C2H2
C2H3 CH3OH CH2OH CH2CO
HCCO CH3CO CH2CHO CH3CHO
C3H4-A C3H4-P C3H6 C4H6
NC3H7 C4H7 C4H8-1 PC4H9
CH3COCH2 C2H5CHO C5H9 C5H10-1
C5H11-1 C2H5O CH3O2 CH3O2H
C2H3O1-2 C2H3CO C2H3CHO C3H5O
C4H7O C3H5-A C3H3 C3H2
CH2-S NC3H7CHO NC3H7CO C2H5COCH2
CH3CHCO NC3H7COCH3 NC3H7COCH2 C7H16
C7H15-1 C7H15 C7H15O2 C7H14OOH
C7H14OOHO2 C7H14O NC7KET N2
END
REACTIONS
!1
CH3+H(+M) = CH4(+M) 2.138E+15 -0.40 0.000E+00
LOW / 3.310E+30 -4.00 2108. /
TROE/0.0 1.E-15 1.E-15 40./
H2/2/ H2O/5/ CO/2/ CO2/3/
!2
CH4+H = CH3+H2 1.727E+04 3.00 8.224E+03
REV / 6.610E+02 3.00 7.744E+03 /
!3
CH4+OH = CH3+H2O 1.930E+05 2.40 2.106E+03
REV / 3.199E+04 2.40 1.678E+04 /
!4
CH4+O = CH3+OH 3.150E+12 0.50 1.029E+04
REV / 5.296E+10 0.50 7.715E+03 /
!5
HCO+OH = CO+H2O 1.020E+14 0.00 0.000E+00
REV / 2.896E+15 0.00 1.052E+05 /
!6
CO+OH = CO2+H 1.400E+05 1.95 -1.347E+03
REV / 1.568E+07 1.95 2.099E+04 /
!7
H+O2 = O+OH 1.970E+14 0.00 1.654E+04
REV / 1.555E+13 0.00 4.250E+02 /
!8
O+H2 = H+OH 5.080E+04 2.67 6.292E+03
REV / 2.231E+04 2.67 4.197E+03 /
!9
O+H2O = OH+OH 2.970E+06 2.02 1.340E+04
REV / 3.013E+05 2.02 -3.850E+03 /
!10
OH+H2 = H+H2O 2.160E+08 1.51 3.430E+03
REV / 9.352E+08 1.51 1.858E+04 /
!11
HCO+M = H+CO+M 1.860E+17 -1.00 1.700E+04
REV / 6.467E+13 0.00 -4.420E+02 /
H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/
!12
H2O2+OH = H2O+HO2 1.000E+12 0.00 0.000E+00
REV / 1.685E+11 0.33 3.146E+04 /
DUPLICATE
!13
C2H4+O = CH3+HCO 1.020E+07 1.88 1.790E+02
REV / 2.851E+08 1.05 3.177E+04 /
!14
H+C2H4(+M) = C2H5(+M) 1.081E+12 0.45 1.822E+03
LOW / 1.112E+34 -5.00 4.448E+03 /
TROE/1.0 1.000E-15 9.500E+01 2.000E+02/
H2/2/ H2O/5/ CO/2/ CO2/3/
!15
CH3OH(+M) = CH3+OH(+M) 1.900E+16 0.00 9.173E+04
LOW / 2.95E+44 -7.35 9.546E+04 /
TROE/0.414 279. 5459. 1.00E+100/
H2/2/ H2O/16/ CO/2/ CO2/3/
!16
C2H6+H = C2H5+H2 5.540E+02 3.50 5.167E+03
REV / 1.355E-01 4.06 8.857E+03 /
!17
CH3OH+HO2 = CH2OH+H2O2 3.980E+13 0.00 1.940E+04
REV / 1.096E+09 1.33 1.125E+04 /
!18
C2H5+O2 = C2H4+HO2 1.220E+30 -5.76 1.010E+04
REV / 1.259E+30 -5.63 2.230E+04 /
!19
C2H6+OH = C2H5+H2O 5.800E+07 1.73 1.160E+03
REV / 6.142E+04 2.29 2.000E+04 /
!20
C2H6+O = C2H5+OH 1.300E+07 2.13 5.190E+03
REV / 1.397E+03 2.69 6.785E+03 /
!21
CH3+HO2 = CH3O+OH 1.100E+13 0.00 0.000E+00
REV / 4.780E+14 -0.35 2.455E+04 /
!22
CO+HO2 = CO2+OH 3.010E+13 0.00 2.300E+04
REV / 6.435E+15 -0.33 8.461E+04 /
!23
CH3+CH3(+M) = C2H6(+M) 9.214E+16 -1.17 6.358E+02
LOW / 1.135E+36 -5.246 1.705E+03 /
TROE/0.405 1120. 69.6 1.E+15/
H2/2/ H2O/5/ CO/2/ CO2/3/
!24
H2O+M = H+OH+M 1.837E+27 -3.00 1.226E+05
REV/ 2.250E+22 -2.00 0.000E+00 /
H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/
!25
H+O2(+M) = HO2(+M) 1.475E+12 0.60 0.000E+00
LOW/ 3.500E+16 -0.41 -1.1160E+03 /
TROE/5.0000E-01 1.0000E-30 1.0000E+30 1.00E+100/
H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/
!26
CO+O(+M) = CO2(+M) 1.800E+10 0.00 2.384E+03
LOW/ 1.350E+24 -2.788 4191. /
H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/
!27
CO+O2 = CO2+O 1.620E+13 0.00 4.770E+04
REV / 1.433E+14 0.00 5.392E+04 /
!28
HCO+H = CO+H2 7.340E+13 0.00 0.000E+00
REV / 4.813E+14 0.00 9.000E+04 /
!29
CH2O+M = HCO+H+M 6.283E+29 -3.57 9.320E+04
REV / 2.660E+24 -2.57 4.270E+02 /
!30
CH2O+OH = HCO+H2O 3.430E+09 1.18 -4.470E+02
REV / 1.186E+09 1.18 2.938E+04 /
!31
CH2O+H = HCO+H2 9.334E+08 1.50 2.976E+03
REV / 7.453E+07 1.50 1.765E+04 /
!32
CH2O+O = HCO+OH 4.160E+11 0.57 2.762E+03
REV / 1.459E+10 0.57 1.534E+04 /
!33
CH3+OH = CH2O+H2 2.250E+13 0.00 4.300E+03
REV / 6.756E+14 0.00 7.602E+04 /
!34
CH3+O = CH2O+H 8.000E+13 0.00 0.000E+00
REV / 1.055E+15 0.00 6.963E+04 /
!35
CH3+O2 = CH3O+O 1.995E+18 -1.57 2.921E+04
REV / 3.585E+18 -1.59 -1.631E+03 /
!36
CH2O+CH3 = HCO+CH4 3.636E-06 5.42 9.980E+02
REV / 7.584E-06 5.42 1.615E+04 /
!37
HCO+CH3 = CH4+CO 1.210E+14 0.00 0.000E+00
REV / 2.073E+16 0.00 9.048E+04 /
!38
CH3O(+M) = CH2O+H(+M) 5.450E+13 0.00 1.350E+04
LOW / 2.344E+25 -2.7 3.060E+04 /
!39
C2H4(+M) = C2H2+H2(+M) 1.800E+13 0.00 7.600E+04
LOW / 1.500E+15 0.00 5.5443E+04 /
!40
HO2+O = OH+O2 3.250E+13 0.00 0.000E+00
REV / 7.857E+14 -0.33 5.539E+04 /
!41
HCO+HO2 = CH2O+O2 2.974E+10 0.33 -3.861E+03
REV / 2.050E+13 0.00 3.895E+04 /
!42
CH3O+O2 = CH2O+HO2 5.500E+10 0.00 2.424E+03
REV / 1.318E+09 0.35 3.139E+04 /
!43
CH3+HO2 = CH4+O2 3.600E+12 0.00 0.000E+00
REV / 5.177E+15 -0.33 5.796E+04 /
!44
HCO+O2 = CO+HO2 7.580E+12 0.00 4.100E+02
REV / 9.029E+11 0.33 3.293E+04 /
!45
HO2+H = OH+OH 7.080E+13 0.00 3.000E+02
REV / 1.352E+14 -0.33 3.957E+04 /
!46
HO2+H = H2+O2 1.660E+13 0.00 8.200E+02
REV / 9.138E+14 -0.33 5.830E+04 /
!47
HO2+OH = H2O+O2 2.890E+13 0.00 -5.000E+02
REV / 6.888E+15 -0.33 7.214E+04 /
!48
H2O2+O2 = HO2+HO2 5.942E+17 -0.66 5.315E+04
REV / 4.200E+14 0.00 1.198E+04 /
DUPLICATE
!49
OH+OH(+M) = H2O2(+M) 1.236E+14 -.37 0.000E+00
LOW / 3.041E+30 -4.63 2049. /
TROE /0.47 100. 2000. 1.0E+15/
H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/
!50
H2O2+H = H2O+OH 2.410E+13 0.00 3.970E+03
REV / 7.750E+12 0.00 7.470E+04 /
!51
CH4+HO2 = CH3+H2O2 3.420E+11 0.00 1.929E+04
REV / 3.365E+11 -0.33 2.502E+03 /
!52
CH2O+HO2 = HCO+H2O2 5.820E-03 4.53 6.557E+03
REV / 1.194E-02 4.20 4.921E+03 /
!53
C2H2+H(+M) = C2H3(+M) 3.110E+11 0.58 2.589E+03
LOW/ 2.254E+40 -7.269 6577. /
TROE/ 1.0 1.E-15 675. 1.E+15/
H2/2/ H2O/5/ CO/2/ CO2/3/
!54
C2H4+H = C2H3+H2 8.420E-03 4.62 2.583E+03
REV / 5.723E-01 3.79 3.233E+03 /
!55
C2H4+OH = C2H3+H2O 2.050E+13 0.00 5.950E+03
REV / 6.033E+15 -0.83 2.176E+04 /
!56
C2H2+M = C2H+H+M 4.200E+16 0.00 1.070E+05
REV / 7.130E+07 2.08 -2.891E+04 /
!57
C2H2+O2 = HCCO+OH 2.000E+08 1.50 3.010E+04
REV / 2.232E+05 1.50 2.540E+04 /
!58
C2H2+OH = C2H+H2O 3.370E+07 2.00 1.400E+04
REV / 4.671E+03 3.08 6.850E+02 /
!59
O+C2H2 = C2H+OH 3.160E+15 -0.60 1.500E+04
REV / 4.443E+10 0.48 -1.556E+04 /
!60
C2H+O2 = HCO+CO 2.410E+12 0.00 0.000E+00
REV / 1.328E+16 -1.08 1.541E+05 /
!61
CH3OH+OH = CH2OH+H2O 7.100E+06 1.80 -5.960E+02
REV / 3.293E+01 3.46 2.272E+04 /
!62
CH3OH+H = CH3O+H2 3.600E+12 0.00 6.095E+03
REV / 7.467E+12 -0.02 7.825E+03 /
!63
CH3OH+H = CH2OH+H2 1.440E+13 0.00 6.095E+03
REV / 1.543E+07 1.66 1.425E+04 /
!64
CH3OH+O = CH2OH+OH 3.880E+05 2.50 3.080E+03
REV / 1.826E-01 4.16 9.143E+03 /
!65
CH2OH+O2 = CH2O+HO2 6.510E+05 2.27 -7.700E+02
REV / 3.020E+10 0.94 2.177E+04 /
!66
CH2OH(+M) = CH2O+H(+M) 2.800E+14 -0.73 3.282E+04
LOW / 6.010E+33 -5.39 3.620E+04 /
TROE/ 0.96 67.6 1855. 7543./
!67
C2H3+O2 = C2H2+HO2 2.120E-06 6.00 9.484E+03
REV / 1.114E-07 6.33 1.757E+04 /
!68
H2O2+O = OH+HO2 9.550E+06 2.00 3.970E+03
REV / 1.632E+05 2.33 1.818E+04 /
!69
C2H2+O = HCCO+H 1.430E+07 2.00 1.900E+03
REV / 2.021E+05 2.00 1.331E+04 /
!70
C2H2+OH = CH2CO+H 2.190E-04 4.50 -1.000E+03
REV / 2.161E-03 4.50 1.966E+04 /
!71
CH2CO+OH = HCCO+H2O 1.000E+13 0.00 2.000E+03
REV / 1.412E+11 0.00 9.995E+03 /
!72
CH2CO+H = HCCO+H2 2.000E+14 0.00 8.000E+03
REV / 6.522E+11 0.00 8.400E+02 /
!73
HCCO+OH = HCO+HCO 1.000E+13 0.00 0.000E+00
REV / 2.411E+14 0.00 4.036E+04 /
!74
HCCO+H = CH2-S +CO 1.100E+14 0.00 0.000E+00
REV / 2.046E+12 0.89 2.783E+04 /
!75
HCCO+O = H+CO+CO 8.000E+13 0.00 0.000E+00
REV / 0.000E+00 0.00 0.000E+00 /
!76
C2H6+O2 = C2H5+HO2 6.030E+13 0.00 5.187E+04
REV / 2.679E+08 0.89 -1.922E+03 /
!77
C2H6+HO2 = C2H5+H2O2 1.320E+13 0.00 2.047E+04
REV / 8.298E+10 0.24 7.852E+03 /
!78
CH3+C2H3 = CH4+C2H2 3.920E+11 0.00 0.000E+00
REV / 2.962E+13 0.00 6.605E+04 /
!79
CH3OH+CH2O = CH3O+CH3O 3.835E+13 0.05 8.472E+04
REV / 6.030E+13 0.00 0.000E+00 /
!80
CH2O+CH3O = CH3OH+HCO 1.020E+11 0.00 2.980E+03
REV / 3.926E+09 0.02 1.592E+04 /
!81
C2H3+H = C2H2+H2 2.000E+13 0.00 2.500E+03
REV / 1.331E+13 0.00 6.808E+04 /
!82
CH3OH+OH = CH3O+H2O 1.000E+06 2.10 4.967E+02
REV / 8.981E+06 2.08 1.738E+04 /
!83
C2H5+H = CH3+CH3 3.610E+13 0.00 0.000E+00
REV / 5.446E+16 -1.03 1.698E+04 /
!84
C2H3+O2 = CH2O+HCO 1.700E+29 -5.31 6.500E+03
REV / 1.657E+29 -5.31 9.305E+04 /
!85
C2H6 = C2H5+H 2.783E+21 -1.56 1.038E+05
REV / 3.610E+13 0.00 0.000E+00 /
!86
C2H4+CH3 = C2H3+CH4 6.620E+00 3.70 9.500E+03
REV / 1.440E+00 4.02 5.472E+03 /
!87
CH3CO(+M) = CH3+CO(+M) 3.000E+12 0.00 1.672E+04
LOW / 1.200E+15 0.00 1.2518E+04 /
!88
CH3CHO = CH3+HCO 2.614E+15 0.15 8.055E+04
REV / 2.000E+13 0.00 0.000E+00 /
!89
CH3CHO+O2 = CH3CO+HO2 3.010E+13 0.00 3.915E+04
REV / 8.552E+10 0.32 -1.940E+03 /
!90
CH3CHO+OH = CH3CO+H2O 2.000E+06 1.80 1.300E+03
REV / 1.354E+06 1.79 3.285E+04 /
!91
CH3CHO+H = CH3CO+H2 1.340E+13 0.00 3.300E+03
REV / 2.096E+12 -0.01 1.969E+04 /
!92
CH3CHO+O = CH3CO+OH 5.940E+12 0.00 1.868E+03
REV / 4.080E+11 -0.01 1.617E+04 /
!93
CH3CHO+HO2 = CH3CO+H2O2 3.010E+12 0.00 1.192E+04
REV / 1.210E+13 -0.34 1.201E+04 /
!94
CH3CHO+CH3 = CH3CO+CH4 2.608E+06 1.78 5.911E+03
REV / 1.066E+07 1.77 2.278E+04 /
!95
C2H2+CH3 = C3H4-P+H 1.211E+17 -1.20 1.668E+04
REV / 1.000E+14 0.00 4.000E+03 /
!96
C3H5-A = C2H2+CH3 2.397E+48 -9.90 8.208E+04
REV / 2.610E+46 -9.82 3.695E+04 /
!97
C3H6 = C2H3+CH3 2.730E+62 -13.28 1.232E+05
REV / 4.712E+59 -13.19 2.954E+04 /
!98
C3H6 = C3H5-A+H 2.010E+61 -13.26 1.185E+05
REV / 4.887E+56 -12.25 2.808E+04 /
!99
C3H6+O = CH2CO+CH3+H 2.500E+07 1.76 7.600E+01
REV / 1.000E+00 0.00 0.000E+00 /
!100
C3H6+O = C2H5+HCO 1.580E+07 1.76 -1.216E+03
REV / 1.402E+05 1.88 2.651E+04 /
!101
C3H6+O = CH3CHCO+H+H 2.500E+07 1.76 7.600E+01
REV / 0.000E+00 0.00 0.000E+00 /
!102
C3H6+OH = C3H5-A+H2O 3.120E+06 2.00 -2.980E+02
REV / 6.194E+06 2.01 3.188E+04 /
!103
C4H6 = C2H3+C2H3 4.027E+19 -1.00 9.815E+04
REV / 1.260E+13 0.00 0.000E+00 /
!104
C4H6+OH = C2H5+CH2CO 1.000E+12 0.00 0.000E+00
REV / 3.730E+12 0.00 3.002E+04 /
!105
C4H6+OH = CH2O+C3H5-A 1.000E+12 0.00 0.000E+00
REV / 3.501E+06 0.00 7.106E+04 /
!106
C4H6+OH = C2H3+CH3CHO 1.000E+12 0.00 0.000E+00
REV / 5.437E+11 0.00 1.855E+04 /
!107
C4H6+O = CH2O+C3H4-A 1.000E+12 0.00 0.000E+00
REV / 1.075E+12 0.00 7.905E+04 /
!108
C2H4+O2 = C2H3+HO2 4.000E+13 0.00 5.820E+04
REV / 4.939E+13 -0.50 1.368E+03 /
!109
NC3H7 = CH3+C2H4 2.284E+14 -0.55 2.840E+04
REV / 4.100E+11 0.00 7.204E+03 /
!110
NC3H7 = H+C3H6 2.667E+15 -0.64 3.682E+04
REV / 1.000E+13 0.00 2.500E+03 /
!111
NC3H7+O2 = C3H6+HO2 3.000E+11 0.00 3.000E+03
REV / 2.000E+11 0.00 1.750E+04 /
!112
C3H6+O = C3H5-A+OH 5.240E+11 0.70 5.884E+03
REV / 1.055E+11 0.71 2.082E+04 /
!113
C3H6+H = C3H5-A+H2 1.730E+05 2.50 2.492E+03
REV / 7.933E+04 2.51 1.952E+04 /
!114
C3H6+H = C2H4+CH3 4.830E+33 -5.81 1.850E+04
REV / 2.313E+33 -5.90 3.162E+04 /
!115
C5H9 = C3H5-A+C2H4 2.500E+13 0.00 4.500E+04
REV / 0.000E+00 0.00 0.000E+00 /
!116
C5H9 = C4H6+CH3 1.339E+15 -0.52 3.832E+04
REV / 1.750E+11 0.00 7.600E+03 /
!117
C4H7 = C4H6+H 1.200E+14 0.00 4.930E+04
REV / 4.000E+13 0.00 1.300E+03 /
!118
C4H7 = C2H4+C2H3 1.000E+11 0.00 3.700E+04
REV / 5.000E+10 0.00 7.000E+03 /
!119
C4H7+CH3 = C4H6+CH4 8.000E+12 0.00 0.000E+00
REV / 7.050E+13 0.00 5.728E+04 /
!120
C3H5-A+C4H7 = C3H6+C4H6 6.310E+12 0.00 0.000E+00
REV / 1.000E+10 0.00 5.000E+04 /
!121
C4H7+O2 = C4H6+HO2 1.000E+09 0.00 0.000E+00
REV / 1.000E+11 0.00 1.700E+04 /
!122
H+C4H7 = C4H6+H2 3.160E+13 0.00 0.000E+00
REV / 1.066E+13 0.00 5.681E+04 /
!123
C2H5+C4H7 = C4H6+C2H6 3.980E+12 0.00 0.000E+00
REV / 3.211E+12 0.00 4.984E+04 /
!124
C4H8-1 = C3H5-A+CH3 5.000E+15 0.00 7.100E+04
REV / 5.000E+12 0.00 0.000E+00 /
!125
C4H8-1 = C2H3+C2H5 1.000E+19 -1.00 9.677E+04
REV / 9.000E+12 0.00 0.000E+00 /
!126
C4H8-1 = H+C4H7 4.107E+18 -1.00 9.735E+04
REV / 5.000E+13 0.00 0.000E+00 /
!127
C4H8-1+H = C4H7+H2 5.000E+13 0.00 3.900E+03
REV / 4.000E+13 0.00 2.520E+04 /
!128
C4H8-1+OH = C4H7+H2O 2.250E+13 0.00 2.217E+03
REV / 4.772E+12 0.00 2.647E+04 /
!129
C4H8-1+O2 = C4H7+HO2 2.700E+13 0.00 3.320E+04
REV / 3.000E+11 0.00 0.000E+00 /
!130
PC4H9 = C2H5+C2H4 7.497E+17 -1.41 2.958E+04
REV / 3.300E+11 0.00 7.200E+03 /
!131
PC4H9 = C4H8-1+H 1.159E+17 -1.17 3.816E+04
REV / 1.000E+13 0.00 2.900E+03 /
!132
CH3COCH2 = CH2CO+CH3 1.000E+14 0.00 3.100E+04
REV / 1.000E+11 0.00 6.000E+03 /
!133
C2H5CHO = C2H5+HCO 9.850E+18 -0.73 8.171E+04
REV / 1.810E+13 0.00 0.000E+00 /
!134
C5H10-1 = C2H5+C3H5-A 9.173E+20 -1.63 7.399E+04
REV / 4.000E+12 0.00 -5.960E+02 /
!135
C5H10-1+H = C5H9+H2 2.800E+13 0.00 4.000E+03
REV / 1.000E+12 0.00 1.400E+04 /
!136
C5H10-1+O = C5H9+OH 2.540E+05 2.56 -1.130E+03
REV / 7.000E+11 0.00 2.990E+04 /
!137
C5H10-1+O = PC4H9+HCO 1.000E+11 0.00 0.000E+00
REV / 0.000E+00 0.00 0.000E+00 /
!138
C5H10-1+OH = C5H9+H2O 5.120E+06 2.00 -2.980E+02
REV / 2.060E+07 2.16 3.497E+04 /
!139
C5H10-1+OH = PC4H9+CH2O 1.000E+11 0.00 0.000E+00
REV / 0.000E+00 0.00 0.000E+00 /
!140
C5H10-1+CH3 = C5H9+CH4 1.000E+11 0.00 7.300E+03
REV / 6.000E+11 0.00 1.790E+04 /
!141
H2O2+H = H2+HO2 4.820E+13 0.00 7.950E+03
REV / 1.875E+12 0.33 2.426E+04 /
!142
HCO+O = CO2+H 3.000E+13 0.00 0.000E+00
REV / 9.677E+15 0.00 1.102E+05 /
!143
C2H4+O = CH2CHO+H 3.390E+06 1.88 1.790E+02
REV / 9.481E+06 1.79 1.605E+04 /
!144
C2H5+O = CH3CHO+H 5.000E+13 0.00 0.000E+00
REV / 5.505E+14 0.11 7.439E+04 /
!145
C2H3+C2H4 = C4H6+H 5.000E+11 0.00 7.300E+03
REV / 1.000E+13 0.00 4.700E+03 /
!146
C5H11-1 = C2H4+NC3H7 7.972E+17 -1.44 2.979E+04
REV / 3.300E+11 0.00 7.200E+03 /
!147
C5H11-1 = H+C5H10-1 3.483E+15 -0.66 3.788E+04
REV / 1.000E+13 0.00 2.900E+03 /
!148
C2H5O+M = CH3+CH2O+M 1.350E+38 -6.96 2.380E+04
REV / 6.442E+36 -6.99 1.685E+04 /
!149
H2O2+O2 = HO2+HO2 1.839E+14 -0.66 3.954E+04
REV / 1.300E+11 0.00 -1.629E+03 /
DUPLICATE
!150
C2H3+O2 = CH2CHO+O 3.500E+14 -0.61 5.260E+03
REV / 2.589E+12 0.12 6.459E+03 /
!151
CH3O2+M = CH3+O2+M 4.343E+27 -3.42 3.047E+04
REV / 5.440E+25 -3.30 0.000E+00 /
!152
CH3O2H = CH3O+OH 6.310E+14 0.00 4.230E+04
REV / 1.166E+11 0.60 -1.771E+03 /
!153
C3H2+O2 = HCCO+CO+H 5.000E+13 0.00 0.000E+00
REV / 0.000E+00 0.00 0.000E+00 /
!154
CH3O2+CH2O = CH3O2H+HCO 1.990E+12 0.00 1.166E+04
REV / 8.504E+12 -0.50 7.009E+03 /
!155
C2H4+CH3O2 = C2H3+CH3O2H 2.230E+12 0.00 1.719E+04
REV / 8.112E+15 -1.33 -1.489E+03 /
!156
C2H5+HO2 = C2H5O+OH 3.200E+13 0.00 0.000E+00
REV / 3.075E+15 -0.32 2.749E+04 /
!157
CH3O2+CH3 = CH3O+CH3O 7.000E+12 0.00 -1.000E+03
REV / 2.971E+16 -0.93 2.831E+04 /
!158
CH3O2+C2H5 = CH3O+C2H5O 7.000E+12 0.00 -1.000E+03
REV / 6.569E+16 -0.90 3.126E+04 /
!159
CH3O2+HO2 = CH3O2H+O2 1.750E+10 0.00 -3.275E+03
REV / 5.156E+13 -0.83 3.488E+04 /
!160
H2O2+OH = H2O+HO2 5.800E+14 0.00 9.560E+03
REV / 9.771E+13 0.33 4.102E+04 /
DUPLICATE
!161
CH3O2+CH3O2 = CH2O+CH3OH+O2 3.110E+14 -1.61 -1.051E+03
REV / 0.000E+00 0.00 0.000E+00 /
!162
CH3O2+CH3O2 = O2+CH3O+CH3O 1.400E+16 -1.61 1.860E+03
REV / 0.000E+00 0.00 0.000E+00 /
!163
C2H6+CH3O2 = C2H5+CH3O2H 1.320E+13 0.00 2.047E+04
REV / 1.728E+11 0.06 4.832E+03 /
!164
C2H5O+M = CH3CHO+H+M 1.160E+35 -5.89 2.527E+04
REV / 3.063E+30 -4.78 6.100E+03 /
!165
CH3O2+CH3CHO = CH3O2H+CH3CO 3.010E+12 0.00 1.192E+04
REV / 2.519E+13 -0.51 8.991E+03 /
!166
C2H3CO = C2H3+CO 3.043E+14 -0.46 3.051E+04
REV / 1.510E+11 0.00 4.810E+03 /
!167
C2H3CHO+OH = C2H3CO+H2O 9.240E+06 1.50 -9.620E+02
REV / 2.147E+07 1.48 3.551E+04 /
!168
C2H3CHO+H = C2H3CO+H2 1.340E+13 0.00 3.300E+03
REV / 7.191E+12 -0.02 2.462E+04 /
!169
C2H3CHO+O = C2H3CO+OH 5.940E+12 0.00 1.868E+03
REV / 1.400E+12 -0.02 2.109E+04 /
!170
C2H3CHO+HO2 = C2H3CO+H2O2 3.010E+12 0.00 1.192E+04
REV / 4.152E+13 -0.35 1.694E+04 /
!171
C2H3CHO+CH3 = C2H3CO+CH4 2.608E+06 1.78 5.911E+03
REV / 3.656E+07 1.76 2.771E+04 /
!172
C2H3CHO+CH3O2 = C2H3CO+CH3O2H 3.010E+12 0.00 1.192E+04
REV / 8.645E+13 -0.53 1.392E+04 /
!173
C3H5O = C2H3CHO+H 1.000E+14 0.00 2.910E+04
REV / 7.714E+11 0.48 1.775E+04 /
!174
C3H5O = C2H3+CH2O 2.028E+12 0.09 2.356E+04
REV / 1.500E+11 0.00 1.060E+04 /
!175
C3H5O+O2 = C2H3CHO+HO2 1.000E+12 0.00 6.000E+03
REV / 1.288E+11 0.00 3.200E+04 /
!176
C3H5-A+HO2 = C3H5O+OH 7.000E+12 0.00 -1.000E+03
REV / 2.041E+13 -0.16 1.226E+04 /
!177
C3H5-A+CH3O2 = C3H5O+CH3O 7.000E+12 0.00 -1.000E+03
REV / 1.994E+15 -0.74 1.702E+04 /
!178
CH3+OH = CH2-S +H2O 2.650E+13 0.00 2.186E+03
REV / 3.236E+10 0.89 1.211E+03 /
!179
CH3OH+O2 = CH2OH+HO2 2.050E+13 0.00 4.490E+04
REV / 3.989E+05 1.99 -4.424E+03 /
!180
C4H7O = CH3CHO+C2H3 7.940E+14 0.00 1.900E+04
REV / 1.000E+10 0.00 2.000E+04 /
!181
C4H7O = C2H3CHO+CH3 7.940E+14 0.00 1.900E+04
REV / 1.000E+10 0.00 2.000E+04 /
!182
C4H7+HO2 = C4H7O+OH 7.000E+12 0.00 -1.000E+03
REV / 1.008E+11 0.26 1.689E+04 /
!183
C4H7+CH3O2 = C4H7O+CH3O 7.000E+12 0.00 -1.000E+03
REV / 9.844E+12 -0.32 2.165E+04 /
!184
C4H8-1+OH = NC3H7+CH2O 1.000E+12 0.00 0.000E+00
REV / 1.620E+12 0.00 1.323E+04 /
!185
C4H8-1+O = C3H6+CH2O 7.230E+05 2.34 -1.050E+03
REV / 2.000E+05 2.34 8.028E+04 /
!186
C4H8-1+O = CH3CHO+C2H4 1.300E+13 0.00 8.500E+02
REV / 2.070E+12 0.00 8.510E+04 /
!187
C4H8-1+O = CH3CO+C2H5 1.300E+13 0.00 8.500E+02
REV / 2.350E+12 0.00 3.815E+04 /
!188
C4H8-1+OH = CH3CHO+C2H5 1.000E+12 0.00 0.000E+00
REV / 9.330E+12 0.00 1.993E+04 /
!189
C4H8-1+OH = CH3CO+C2H6 5.000E+11 0.00 0.000E+00
REV / 9.830E+12 0.00 3.243E+04 /
!190
C4H8-1+OH = C2H5CHO+CH3 1.000E+12 0.00 0.000E+00
REV / 4.950E+10 0.00 1.694E+04 /
!191
C3H4-A+HO2 = C3H3+H2O2 3.000E+13 0.00 1.400E+04
REV / 1.551E+16 -1.38 4.400E+04 /
!192
C3H6+O2 = C3H5-A+HO2 4.000E+12 0.00 3.990E+04
REV / 3.332E+10 0.34 -5.560E+02 /
!193
C3H5-A+H = C3H4-A+H2 1.810E+13 0.00 0.000E+00
REV / 1.230E+13 0.12 4.723E+04 /
!194
C3H5-A+CH3 = C3H4-A+CH4 1.000E+11 0.00 0.000E+00
REV / 4.921E+12 0.05 4.778E+04 /
!195
C3H5-A+C2H5 = C2H6+C3H4-A 4.000E+11 0.00 0.000E+00
REV / 1.802E+12 0.05 4.033E+04 /
!196
C3H4-A+C3H6 = C3H5-A+C3H5-A 8.391E+17 -1.29 3.369E+04
REV / 1.000E+12 0.00 0.000E+00 /
!197
C3H5-A+O2 = C2H3CHO+OH 2.470E+13 -0.44 2.302E+04
REV / 1.903E+14 -0.80 7.488E+04 /
!198
C3H4-A+M = C3H3+H+M 1.143E+17 0.00 7.000E+04
REV / 1.798E+15 -0.38 1.061E+04 /
!199
C3H4-A = C3H4-P 1.202E+15 0.00 9.240E+04
REV / 3.222E+18 -0.99 9.659E+04 /
!200
C3H4-A+O2 = C3H3+HO2 4.000E+13 0.00 3.916E+04
REV / 1.175E+11 0.30 3.800E+01 /
!201
C3H3+H = C3H2+H2 5.000E+13 0.00 0.000E+00
REV / 3.853E+10 0.38 4.600E+03 /
!202
C3H4-A+OH = C3H3+H2O 1.000E+07 2.00 1.000E+03
REV / 7.003E+06 1.97 3.452E+04 /
!203
C3H5-A = C3H4-A+H 6.663E+15 -0.43 6.322E+04
REV / 2.400E+11 0.69 3.007E+03 /
!204
C3H4-A+H = C3H3+H2 2.000E+07 2.00 5.000E+03
REV / 3.235E+06 1.97 2.336E+04 /
!205
C3H4-P+M = C3H3+H+M 1.143E+17 0.00 7.000E+04
REV / 6.708E+11 0.61 6.420E+03 /
!206
C3H4-P = C2H+CH3 4.200E+16 0.00 1.000E+05
REV / 1.018E+12 0.61 -1.600E+03 /
!207
C3H4-P+O2 = C3H3+HO2 2.000E+13 0.00 4.160E+04
REV / 2.354E+11 0.14 7.800E+01 /
!208
C3H4-P+OH = C3H3+H2O 1.000E+07 2.00 1.000E+03
REV / 2.805E+07 1.81 3.212E+04 /
!209
C3H4-P+H = C3H3+H2 2.000E+07 2.00 5.000E+03
REV / 1.296E+07 1.81 2.096E+04 /
!210
C3H3+O = CH2O+C2H 1.000E+13 0.00 0.000E+00
REV / 5.446E+14 0.00 3.161E+04 /
!211
C3H3+OH = C3H2+H2O 1.000E+13 0.00 0.000E+00
REV / 1.343E+15 0.00 1.568E+04 /
!212
C3H3+O2 = CH2CO+HCO 3.010E+10 0.00 2.870E+03
REV / 4.881E+11 0.00 5.947E+04 /
!213
C2H3O1-2 = CH3CO 8.500E+14 0.00 1.400E+04
REV / 1.488E+14 -0.01 4.768E+04 /
!214
C2H3O1-2 = CH2CHO 1.000E+14 0.00 1.400E+04
REV / 1.615E+15 -0.41 4.246E+04 /
!215
CH2CHO = CH2CO+H 3.094E+15 -0.26 5.082E+04
REV / 5.000E+13 0.00 1.230E+04 /
!216
CH2CHO+O2 = CH2O+CO+OH 2.000E+13 0.00 4.200E+03
REV / 0.000E+00 0.00 0.000E+00 /
!217
C3H5-A+O2 = C3H4-A+HO2 2.180E+21 -2.85 3.076E+04
REV / 2.690E+19 -2.40 2.050E+04 /
!218
C3H5-A+O2 = CH2CHO+CH2O 7.140E+15 -1.21 2.105E+04
REV / 4.944E+16 -1.40 8.862E+04 /
!219
C3H5-A+O2 = C2H2+CH2O+OH 9.720E+29 -5.71 2.145E+04
REV / 0.000E+00 0.00 0.000E+00 /
!220
HCCO+O2 = CO2+HCO 2.400E+11 0.00 -8.540E+02
REV / 1.474E+14 0.00 1.336E+05 /
!221
CH2CO+OH = CH2OH+CO 3.730E+12 0.00 -1.013E+03
REV / 9.430E+06 1.66 2.749E+04 /
!222
CH3+O2 = CH2O+OH 7.470E+11 0.00 1.425E+04
REV / 7.778E+11 0.00 6.777E+04 /
!223
NC3H7CHO+O2 = NC3H7CO+HO2 2.000E+13 0.50 4.220E+04
REV / 1.000E+07 0.50 4.000E+03 /
!224
NC3H7CHO+OH = NC3H7CO+H2O 2.690E+10 0.76 -3.400E+02
REV / 1.852E+10 0.75 3.122E+04 /
!225
NC3H7CHO+H = NC3H7CO+H2 4.000E+13 0.00 4.200E+03
REV / 1.800E+13 0.00 2.400E+04 /
!226
NC3H7CHO+O = NC3H7CO+OH 5.000E+12 0.00 1.790E+03
REV / 1.000E+12 0.00 1.900E+04 /
!227
NC3H7CHO+HO2 = NC3H7CO+H2O2 2.800E+12 0.00 1.360E+04
REV / 1.000E+12 0.00 1.000E+04 /
!228
NC3H7CHO+CH3 = NC3H7CO+CH4 1.700E+12 0.00 8.440E+03
REV / 1.500E+13 0.00 2.800E+04 /
!229
NC3H7CHO+CH3O = NC3H7CO+CH3OH 1.150E+11 0.00 1.280E+03
REV / 3.000E+11 0.00 1.800E+04 /
!230
NC3H7CHO+CH3O2 = NC3H7CO+CH3O2H 1.000E+12 0.00 9.500E+03
REV / 2.500E+10 0.00 1.000E+04 /
!231
NC3H7CO = NC3H7+CO 5.325E+15 -0.86 1.340E+04
REV / 1.500E+11 0.00 4.800E+03 /
!232
CH3CHCO+OH = C2H5+CO2 1.730E+12 0.00 -1.010E+03
REV / 0.000E+00 0.00 0.000E+00 /
!233
CH3CHCO+H = C2H5+CO 4.400E+12 0.00 1.459E+03
REV / 0.000E+00 0.00 0.000E+00 /
!234
CH3CHCO+O = CH3CHO+CO 3.200E+12 0.00 -4.370E+02
REV / 0.000E+00 0.00 0.000E+00 /
!235
C2H5COCH2 = CH2CO+C2H5 1.570E+13 0.00 3.000E+04
REV / 2.110E+11 0.00 7.350E+03 /
!236
NC3H7COCH3+OH = NC3H7COCH2+H2O 5.100E+11 0.00 1.192E+03
REV / 9.286E+13 -0.74 2.773E+04 /
!237
NC3H7COCH3+HO2 = NC3H7COCH2+H2O2 2.380E+04 2.55 1.469E+04
REV / 2.572E+07 1.48 9.762E+03 /
!238
NC3H7COCH3+CH3O2 = NC3H7COCH2+CH3O2H 3.010E+12 0.00 1.758E+04
REV / 1.337E+16 -1.25 1.193E+04 /
!239
NC3H7COCH2 = NC3H7+CH2CO 1.226E+18 -1.40 4.345E+04
REV / 1.000E+11 0.00 1.160E+04 /
!240
CH2-S +CH4 = CH3+CH3 4.000E+13 0.00 0.000E+00
REV / 5.429E+15 -0.89 1.565E+04 /
!241
CH2-S +C2H6 = CH3+C2H5 1.200E+14 0.00 0.000E+00
REV / 1.041E+14 -0.33 1.982E+04 /
!242
CH2-S +O2 = CO+OH+H 7.000E+13 0.00 0.000E+00
REV / 0.000E+00 0.00 0.000E+00 /
!243
CH2-S +H2 = CH3+H 7.000E+13 0.00 0.000E+00
REV / 2.482E+17 -0.89 1.613E+04 /
!244
CH2-S +CO2 = CH2O+CO 3.000E+12 0.00 0.000E+00
REV / 2.852E+15 -0.89 6.552E+04 /
!245
C7H16 = H+C7H15 1.625E+88 -21.01 1.395E+05
REV / 5.207E+80 -19.67 3.889E+04 /
!246
C7H16 = C5H11-1+C2H5 8.100E+77 -17.62 1.204E+05
REV / 8.297E+67 -16.05 3.235E+04 /
!247
C7H16 = PC4H9+NC3H7 1.415E+78 -17.71 1.207E+05
REV / 1.363E+68 -16.11 3.246E+04 /
!248
C7H16+H = C7H15-1+H2 1.880E+05 2.75 6.280E+03
REV / 8.926E+03 2.70 1.055E+04 /
!249
C7H16+H => C7H15+H2 6.500E+06 2.40 4.471E+03
!250
C7H16+O = C7H15-1+OH 1.930E+05 2.68 3.716E+03
REV / 4.025E+03 2.63 5.893E+03 /
!251
C7H16+O => C7H15+OH 2.385E+05 2.71 2.106E+03
!252
C7H16+OH = C7H15-1+H2O 1.050E+10 0.97 1.590E+03
REV / 1.500E+10 1.05 2.333E+04 /
!253
C7H16+OH => C7H15+H2O 2.350E+08 1.61 -3.500E+01
!254
C7H16+HO2 = C7H15-1+H2O2 1.680E+13 0.00 2.044E+04
REV / 2.050E+13 -0.38 8.399E+03 /
!255
C7H16+HO2 = C7H15+H2O2 2.800E+13 0.00 1.769E+04
REV / 4.348E+11 0.01 8.165E+03 /
!256
C7H16+CH3 = C7H15-1+CH4 9.040E-01 3.65 7.154E+03
REV / 1.121E+00 3.60 1.191E+04 /
!257
C7H16+CH3 => C7H15+CH4 1.352E+05 2.26 7.287E+03
!258
C7H16+O2 = C7H15-1+HO2 6.000E+13 0.00 5.280E+04
REV / 5.175E+10 0.28 -4.060E+02 /
!259
C7H16+O2 = C7H15+HO2 1.000E+14 0.00 5.015E+04
REV / 1.098E+09 0.67 -5.410E+02 /
!260
C7H16+C2H5 = C7H15-1+C2H6 1.000E+11 0.00 1.340E+04
REV / 3.200E+11 0.00 1.230E+04 /
!261
C7H16+C2H5 = C7H15+C2H6 2.500E+11 0.00 1.040E+04
REV / 1.000E+11 0.00 1.290E+04 /
!262
C7H16+CH3O = C7H15-1+CH3OH 3.160E+11 0.00 7.000E+03
REV / 1.200E+10 0.00 9.200E+03 /
!263
C7H16+CH3O = C7H15+CH3OH 5.475E+11 0.00 5.000E+03
REV / 8.900E+09 0.00 7.200E+03 /
!264
C7H16+CH3O2 = C7H15-1+CH3O2H 1.210E+13 0.00 2.043E+04
REV / 3.600E+12 0.00 9.800E+03 /
!265
C7H16+CH3O2 = C7H15+CH3O2H 2.016E+13 0.00 1.770E+04
REV / 2.376E+11 0.00 3.700E+03 /
!266
C7H15-1 = C5H11-1+C2H4 8.157E+17 -1.42 3.084E+04
REV / 1.000E+11 0.00 8.200E+03 /
!267
C7H15 = PC4H9+C3H6 8.872E+15 -0.89 3.013E+04
REV / 1.000E+11 0.00 8.200E+03 /
!268
C7H15 = C4H8-1+NC3H7 3.853E+17 -1.42 3.058E+04
REV / 1.000E+11 0.00 7.700E+03 /
!269
C7H15 = C2H5+C5H10-1 1.085E+16 -0.89 3.059E+04
REV / 1.000E+11 0.00 8.200E+03 /
!270
C7H15-1 = C7H15 2.541E+09 0.35 1.976E+04
REV / 1.611E+08 0.74 2.228E+04 /
!271
C7H15O2 = C7H15+O2 1.400E+23 -2.36 3.767E+04
REV / 7.540E+12 0.00 0.000E+00 /
!272
C7H15O2 = C7H14OOH 3.000E+10 0.00 2.085E+04
REV / 3.884E+10 -0.51 8.080E+03 /
!273
C7H14OOH => C7H14O+OH 4.500E+10 0.00 1.525E+04
!274
C7H14OOH => OH+CH3CHO+C5H10-1 2.146E+17 -1.40 2.675E+04
!275
C7H14OOH => OH+C2H5CHO+C4H8-1 9.880E+17 -1.55 2.702E+04
!276
C7H14OOH => OH+NC3H7CHO+C3H6 2.600E+17 -1.49 2.680E+04
!277
C7H14OOHO2 = C7H14OOH+O2 1.250E+23 -2.38 3.760E+04
REV / 7.540E+12 0.00 0.000E+00 /
!278
C7H14OOHO2 => NC7KET+OH 1.250E+10 0.00 1.785E+04
!279
NC7KET => NC3H7CHO+CH3COCH2+OH 3.500E+15 0.00 4.160E+04
!280
NC7KET => C2H5CHO+C2H5COCH2+OH 3.500E+15 0.00 4.160E+04
!281
NC7KET => CH3CHO+NC3H7COCH2+OH 3.500E+15 0.00 4.160E+04
!282
C7H14O+OH = CH3CO+C5H10-1+H2O 2.500E+12 0.00 0.000E+00
REV / 0.000E+00 0.00 0.000E+00 /
!283
C7H14O+OH = C3H6+NC3H7CO+H2O 2.500E+12 0.00 0.000E+00
REV / 0.000E+00 0.00 0.000E+00 /
END