ELEMENTS
O  H  C  N  AR
END
SPECIES
H2      H       O       O2      OH      H2O     HO2     H2O2
C       CH      CH2     CH2*    CH3     CH4     CO      CO2
HCO     CH2O    CH2OH   CH3O    CH3OH   C2H     C2H2    C2H3
C2H4    C2H5    C2H6    HCCO    CH2CO   HCCOH   
!
AR      N2 
C2H3O   C3H2    C3H3    pC3H4   aC3H4   cC3H4
C4H2    H2C4O   n-C4H3  i-C4H3  C4H4    n-C4H5  i-C4H5  
C4H6    C4H612  C4H81   C4H7
C6H2    C6H3    l-C6H4  c-C6H4  
A1      A1-
C6H5O   C6H5OH  C5H6    C5H5    C5H5O   C5H4OH  C5H4O
C3H8    nC3H7   iC3H7   C3H6    aC3H5   CH3CCH2   
CH3CHO  CH3CO   C2H3CHO
END
REACTIONS
!
! Davis, S., Law, C. K., and Wang, H. "Propene pyrolysis and oxidation
! kinetics in a flow reactor and laminar flames," Combustion and Flame,
! 119, pp. 375-399 (1999). 
! "Propyne Pyrolysis in a Flow Reactor: An Experimental, RRKM, and 
! Detailed Kinetic Modeling Study," Journal of Physical Chemistry A 
! 103: 5889-5899 (1999).
!
! Reactions of H2/O2
!
 H+O2 = O+OH                              8.300E+13    0.000  14413.00
 O+H2 = H+OH                              5.000E+04    2.670   6290.00
 OH+H2 = H+H2O                            2.160E+08    1.510   3430.00
 OH+OH = O+H2O                            3.570E+04    2.400  -2110.00
 H+H+M = H2+M                             1.000E+18   -1.000      0.00
   H2/0.0/ H2O/0.0/ CH4/2.0/ CO2/0.0/ C2H6/3.00/ AR/0.63/
 H+H+H2 = H2+H2                           9.000E+16   -0.600      0.00
 H+H+H2O = H2+H2O                         6.000E+19   -1.250      0.00
 H+H+CO2 = H2+CO2                         5.500E+20   -2.000      0.00
 H+OH+M = H2O+M                           2.200E+22   -2.000      0.00
   H2/0.73/ H2O/3.65/ CH4/2.0/ C2H6/3.0/ AR/0.38/
 O+H+M = OH+M                             5.000E+17   -1.000      0.00
   H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 O+O+M = O2+M                             1.200E+17   -1.000      0.00
   H2/ 2.4/ H2O/15.4/ CH4/ 2.0/ CO/ 1.75/ CO2/ 3.6/ C2H6/ 3.0/ AR/ 0.83/
 H+O2+M = HO2+M                           2.800E+18   -0.860      0.00
   O2/0.0/ H2O/0.0/ CO/0.75/ CO2/1.5/ C2H6/1.5/ N2/0.0/ AR/0.0/
 H+O2+O2 = HO2+O2                         3.000E+20   -1.720      0.00
! GRI-Mech 1.2a
!H+O2+H2O = HO2+H2O                       9.380E+18   -0.760      0.00
 H+O2+H2O<=>HO2+H2O                       1.652E+19   -0.760      0.00
! New Stanford measurement
!H+O2+N2 = HO2+N2                         3.750E+20   -1.720      0.00
 H+O2+N2 = HO2+N2                         2.600E+19   -1.240      0.00 
 H+O2+AR = HO2+AR                         7.000E+17   -0.800      0.00
 OH+OH(+M) = H2O2(+M)                     7.400E+13   -0.370      0.00
      LOW  /  2.300E+18   -0.900  -1700.00/
      TROE/  0.7346   94.00  1756.00  5182.00 /
   H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
!
! Reactions of HO2
!
 HO2+H = O+H2O                            3.970E+12    0.000    671.00
 HO2+H = O2+H2                            2.800E+13    0.000   1068.00
 HO2+H = OH+OH                            1.340E+14    0.000    635.00
 HO2+O = OH+O2                            2.000E+13    0.000      0.00
!
! Multiplied by 1.5 to lowered C2H4 flame speeds + GRI-Mech 1.2a
!
!HO2+OH = O2+H2O                          2.900E+13    0.000   -500.00
 HO2+OH = O2+H2O                          4.640E+13    0.000   -500.00
 HO2+HO2 = O2+H2O2                        1.300E+11    0.000  -1630.00
  DUPLICATE
 HO2+HO2 = O2+H2O2                        4.200E+14    0.000  12000.00
  DUPLICATE
!
! Reactions of H2O2
!
 H2O2+H = HO2+H2                          1.210E+07    2.000   5200.00
 H2O2+H = OH+H2O                          1.000E+13    0.000   3600.00
 H2O2+O = OH+HO2                          9.630E+06    2.000   4000.00
 H2O2+OH = HO2+H2O                        1.750E+12    0.000    320.00
  DUPLICATE
 H2O2+OH = HO2+H2O                        5.800E+14    0.000   9560.00
  DUPLICATE
!
! Reactions of CO/CO2
!
 CO+O+M = CO2+M                           6.020E+14    0.000   3000.00
   H2/2.0/ O2/6.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/3.5/ C2H6/3.0/ AR/0.5/
 CO+OH = CO2+H                            4.760E+07    1.228     70.00
 CO+H2(+M) = CH2O(+M)                     4.300E+07    1.500  79600.00
      LOW  /  5.070E+27   -3.420  84350.00/
      TROE/  0.9320  197.00  1540.00 10300.00 /
 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 CO+O2 = CO2+O                            2.500E+12    0.000  47800.00
 CO+HO2 = CO2+OH                          1.500E+14    0.000  23600.00
!
! Reactions of C
!
 C+OH = CO+H                              5.000E+13    0.000      0.00
 C+O2 = CO+O                              5.800E+13    0.000    576.00
!
! Reactions of CH
!
 CH+H = C+H2                              1.100E+14    0.000      0.00
 CH+O = CO+H                              5.700E+13    0.000      0.00
 CH+OH = HCO+H                            3.000E+13    0.000      0.00
 CH+H2 = CH2+H                            1.107E+08    1.790   1670.00
 CH+H2O = CH2O+H                          5.710E+12    0.000   -755.00
 CH+O2 = HCO+O                            3.300E+13    0.000      0.00
 CH+CO(+M) = HCCO(+M)                     5.000E+13    0.000      0.00
      LOW  /  2.690E+28   -3.740   1936.00/
      TROE/  0.5757  237.00  1652.00  5069.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 CH+CO2 = HCO+CO                          3.400E+12    0.000    690.00
!
! Reactions of HCO
!
 HCO+H(+M) = CH2O(+M)                     1.090E+12    0.480   -260.00
      LOW  /  1.350E+24   -2.570   1425.00/
      TROE/  0.7824  271.00  2755.00  6570.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 HCO+H = CO+H2                            7.340E+13    0.000      0.00
 HCO+O = CO+OH                            3.000E+13    0.000      0.00
 HCO+O = CO2+H                            3.000E+13    0.000      0.00
 HCO+OH = CO+H2O                          5.000E+13    0.000      0.00
! beta(H2O) = 18 -- GRI-Mech 1.2a
 HCO+M = CO+H+M                           1.870E+17   -1.000  17000.00
    H2/2.0/ H2O/18.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
 HCO+O2 = CO+HO2                          7.600E+12    0.000    400.00
!
! Reactions of CH2(triplet)
!
 CH2+H(+M) = CH3(+M)                      2.500E+16   -0.800      0.00
      LOW  /  3.200E+27   -3.140   1230.00/
      TROE/  0.6800   78.00  1995.00  5590.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 CH2+O = HCO+H                            8.000E+13    0.000      0.00
 CH2+OH = CH2O+H                          2.000E+13    0.000      0.00
 CH2+OH = CH+H2O                          1.130E+07    2.000   3000.00
 CH2+H2 = H+CH3                           5.000E+05    2.000   7230.00
!
! Products changed, see Wang & Frenklach, C&F, 110: 173-221 (1997).
! ** unchanged **
 CH2+O2 = HCO+OH                          1.320E+13    0.000   1500.00
!CH2+O2 = CO2+H+H                         1.320E+13    0.000   1500.0
 CH2+HO2 = CH2O+OH                        2.000E+13    0.000      0.00
 CH2+C = C2H+H                            5.000E+13    0.000      0.00
 CH2+CO(+M) = CH2CO(+M)                   8.100E+11    0.500   4510.00
      LOW  /  2.690E+33   -5.110   7095.00/
      TROE/  0.5907  275.00  1226.00  5185.00 /
 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 CH2+CH = C2H2+H                          4.000E+13    0.000      0.00
 CH2+CH2 = C2H2+H2                        3.200E+13    0.000      0.00
!
! Reactions of CH2(singlet)
!
 CH2*+N2 = CH2+N2                       1.500E+13    0.000    600.00
 CH2*+AR = CH2+AR                       9.000E+12    0.000    600.00
 CH2*+H = CH+H2                         3.000E+13    0.000      0.00
 CH2*+O = CO+H2                         1.500E+13    0.000      0.00
 CH2*+O = HCO+H                         1.500E+13    0.000      0.00
 CH2*+OH = CH2O+H                       3.000E+13    0.000      0.00
 CH2*+H2 = CH3+H                        7.000E+13    0.000      0.00
 CH2*+O2 = H+OH+CO                      2.800E+13    0.000      0.00
 CH2*+O2 = CO+H2O                       1.200E+13    0.000      0.00
 CH2*+H2O(+M) = CH3OH(+M)               2.000E+13    0.000      0.00
      LOW  /  2.700E+38   -6.300   3100.00/
      TROE/  0.1507  134.00  2383.00  7265.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
 CH2*+H2O = CH2+H2O                     3.000E+13    0.000      0.00
 CH2*+CO = CH2+CO                       9.000E+12    0.000      0.00
 CH2*+CO2 = CH2+CO2                     7.000E+12    0.000      0.00
 CH2*+CO2 = CH2O+CO                     1.400E+13    0.000      0.00
!
! Reactions of CH2O
!
 CH2O+H(+M) = CH2OH(+M)                   5.400E+11    0.454   3600.00
      LOW  /  1.270E+32   -4.820   6530.00/
      TROE/  0.7187  103.00  1291.00  4160.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
 CH2O+H(+M) = CH3O(+M)                    5.400E+11    0.454   2600.00
      LOW  /  2.200E+30   -4.800   5560.00/
      TROE/  0.7580   94.00  1555.00  4200.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
 CH2O+H = HCO+H2                          2.300E+10    1.050   3275.00
 CH2O+O = HCO+OH                          3.900E+13    0.000   3540.00
 CH2O+OH = HCO+H2O                        3.430E+09    1.180   -447.00
 CH2O+O2 = HCO+HO2                        1.000E+14    0.000  40000.00
 CH2O+HO2 = HCO+H2O2                      1.000E+12    0.000   8000.00
 CH2O+CH = CH2CO+H                        9.460E+13    0.000   -515.00
!
! Reactions of CH3
!
 CH3+H(+M) = CH4(+M)                      1.270E+16   -0.630    383.00
      LOW  /  2.477E+33   -4.760   2440.00/
      TROE/  0.7830   74.00  2941.00  6964.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 CH3+O = CH2O+H                           8.430E+13    0.000      0.00
 CH3+OH(+M) = CH3OH(+M)                   6.300E+13    0.000      0.00
      LOW  /  2.700E+38   -6.300   3100.00/
      TROE/  0.2105   83.50  5398.00  8370.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
 CH3+OH = CH2+H2O                         5.600E+07    1.600   5420.00
 CH3+OH = CH2*+H2O                        2.501E+13    0.000      0.00
! GRI-Mech 1.2a
!CH3+O2 = O+CH3O                          2.675E+13    0.000  28800.00
 CH3+O2 = O+CH3O                          3.083E+13    0.000  28800.00
 CH3+O2 = OH+CH2O                         3.600E+10    0.000   8940.00
 CH3+HO2 = CH4+O2                         1.000E+12    0.000      0.00
! GRI-Mech 1.2a
!CH3+HO2 = CH3O+OH                        2.000E+13    0.000      0.00
 CH3+HO2 = CH3O+OH                        1.340E+13    0.000      0.00
 CH3+H2O2 = CH4+HO2                       2.450E+04    2.470   5180.00
 CH3+C = C2H2+H                           5.000E+13    0.000      0.00
 CH3+CH = C2H3+H                          3.000E+13    0.000      0.00
 CH3+HCO = CH4+CO                         2.648E+13    0.000      0.00
 CH3+CH2O = CH4+HCO                       3.320E+03    2.810   5860.00
 CH3+CH2 = C2H4+H                         4.000E+13    0.000      0.00
 CH3+CH2* = C2H4+H                        1.200E+13    0.000   -570.00
 CH3+CH3(+M) = C2H6(+M)                   2.120E+16   -0.970    620.00
      LOW  /  1.770E+50   -9.670   6220.00/
      TROE/  0.5325  151.00  1038.00  4970.00 /
 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 CH3+CH3 = H+C2H5                         4.990E+12    0.100  10600.00
!
! Reactions of CH3O/CH2OH
!
 CH3O+H(+M) = CH3OH(+M)                   5.000E+13    0.000      0.00
      LOW  /  8.600E+28   -4.000   3025.00/
      TROE/  0.8902  144.00  2838.00 45569.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
 CH3O+H = CH2OH+H                         3.400E+06    1.600      0.00
 CH3O+H = CH2O+H2                         2.000E+13    0.000      0.00
 CH3O+H = CH3+OH                          3.200E+13    0.000      0.00
 CH3O+H = CH2*+H2O                        1.600E+13    0.000      0.00
 CH3O+O = CH2O+OH                         1.000E+13    0.000      0.00
 CH3O+OH = CH2O+H2O                       5.000E+12    0.000      0.00
 CH3O+O2 = CH2O+HO2                       4.280E-13    7.600  -3530.00
!
 CH2OH+H(+M) = CH3OH(+M)                  1.800E+13    0.000      0.00
      LOW  /  3.000E+31   -4.800   3300.00/
      TROE/  0.7679  338.00  1812.00  5081.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
 CH2OH+H = CH2O+H2                        2.000E+13    0.000      0.00
 CH2OH+H = CH3+OH                         1.200E+13    0.000      0.00
 CH2OH+H = CH2*+H2O                       6.000E+12    0.000      0.00
 CH2OH+O = CH2O+OH                        1.000E+13    0.000      0.00
 CH2OH+OH = CH2O+H2O                      5.000E+12    0.000      0.00
 CH2OH+O2 = CH2O+HO2                      1.800E+13    0.000    900.00
!
! Reactions of CH4
!
 CH4+H = CH3+H2                           6.600E+08    1.620  10840.00
 CH4+O = CH3+OH                           1.020E+09    1.500   8600.00
 CH4+OH = CH3+H2O                         1.000E+08    1.600   3120.00
 CH4+CH = C2H4+H                          6.000E+13    0.000      0.00
 CH4+CH2 = CH3+CH3                        2.460E+06    2.000   8270.00
 CH4+CH2* = CH3+CH3                       1.600E+13    0.000   -570.00
!
! Reactions of CH3OH
!
 CH3OH+H = CH2OH+H2                       1.700E+07    2.100   4870.00
 CH3OH+H = CH3O+H2                        4.200E+06    2.100   4870.00
 CH3OH+O = CH2OH+OH                       3.880E+05    2.500   3100.00
 CH3OH+O = CH3O+OH                        1.300E+05    2.500   5000.00
 CH3OH+OH = CH2OH+H2O                     1.440E+06    2.000   -840.00
 CH3OH+OH = CH3O+H2O                      6.300E+06    2.000   1500.00
 CH3OH+CH3 = CH2OH+CH4                    3.000E+07    1.500   9940.00
 CH3OH+CH3 = CH3O+CH4                     1.000E+07    1.500   9940.00
!
! Reactions of C2H
!
 C2H+H(+M) = C2H2(+M)                     1.000E+17   -1.000      0.00
      LOW  /  3.750E+33   -4.800   1900.00/
      TROE/  0.6464  132.00  1315.00  5566.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 C2H+O = CH+CO                            5.000E+13    0.000      0.00
 C2H+OH = H+HCCO                          2.000E+13    0.000      0.00
 C2H+O2 = HCO+CO                          5.000E+13    0.000   1500.00
!
! Changed from GRI-MECH v1.2
! The rate coefficients of the following reaction updated, see notes
!
 C2H+H2 = H+C2H2                          4.900E+05    2.500    560.00
!C2H+H2 = H+C2H2                          4.070E+05    2.400    200.00
!
! Reactions of HCCO
!
 HCCO+H = CH2*+CO                         1.000E+14    0.000      0.00
 HCCO+O = H+CO+CO                         1.000E+14    0.000      0.00
 HCCO+O2 = OH+2CO                         1.600E+12    0.000    854.00
 HCCO+CH = C2H2+CO                        5.000E+13    0.000      0.00
 HCCO+CH2 = C2H3+CO                       3.000E+13    0.000      0.00
 HCCO+HCCO = C2H2+CO+CO                   1.000E+13    0.000      0.00
!
! Reactions of C2H2
!
 C2H2+H(+M) = C2H3(+M)                    5.600E+12    0.000   2400.00
      LOW  /  3.800E+40   -7.270   7220.00/
      TROE/  0.7507   98.50  1302.00  4167.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 C2H2+O = HCCO+H                          1.020E+07    2.000   1900.00
 C2H2+O = C2H+OH                          4.600E+19   -1.410  28950.00
 C2H2+O = CH2+CO                          1.020E+07    2.000   1900.00
 C2H2+OH = CH2CO+H                        2.180E-04    4.500  -1000.00
 C2H2+OH = HCCOH+H                        5.040E+05    2.300  13500.00
 C2H2+OH = C2H+H2O                        3.370E+07    2.000  14000.00
 C2H2+OH = CH3+CO                         4.830E-04    4.000  -2000.00
!
! Reactions of CH2CO/HCCOH
!
 CH2CO+H = HCCO+H2                        5.000E+13    0.000   8000.00
!CH2CO+H = CH3+CO                         1.130E+13    0.000   3428.00
 CH2CO+H = CH3 + CO                       1.500E+09    1.430    2690.00 !  RRKM, vista
 CH2CO+O = HCCO+OH                        1.000E+13    0.000   8000.00
 CH2CO+O = CH2+CO2                        1.750E+12    0.000   1350.00
!CH2CO+OH = HCCO+H2O                      7.500E+12    0.000   2000.00
 CH2CO+OH = CH2O + HCO                    1.000E+13    0.000      0.0  ! CEC
!
 HCCOH+H = CH2CO+H                        1.000E+13    0.000      0.00
!
! Reactions of C2H3
!
 C2H3+H(+M) = C2H4(+M)                    6.080E+12    0.270    280.00
      LOW  /  1.400E+30   -3.860   3320.00/
      TROE/  0.7820  207.50  2663.00  6095.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
!C2H3+H = C2H2+H2                         3.000E+13    0.000      0.00
!
! Changed to Tsang's recommendation to lower c2h4 flame speed
!
 C2H3+H = C2H2+H2                         6.000E+13    0.000      0.00
!C2H3+O = CH2CO + H                       3.000E+13    0.000      0.00
!
! Changed to Tsang's recommendation to lower C2H4 flame speed
!
 C2H3+O = CH2CO+H                         6.000E+13    0.000      0.00
 C2H3+OH = C2H2+H2O                       5.000E+12    0.000      0.00
!
! Change from GRI-MECH v 1.2
! Replace Gutman's k with those of Bozelli and Dean
!
 C2H3+O2 = C2H2+HO2                       1.00E+11    0.0        0.0 ! Est. based on Bozzelli and Dean
!C2H3+O2 = C2H3O+O                        2.50E+12    0.057    950.0  20 t, 90 t
 C2H3+O2 = C2H3O+O                        1.24E+13   -0.120   1696.0 ! 760 t
!C2H3+O2 = HCO+CH2O                       1.64E+21   -2.780   2523.0 ! 20 t, 90 t
 C2H3+O2 = HCO+CH2O                       8.60E+21   -2.970   3320.0 ! 760 t
!
!C2H3+O2 = HCO+CH2O                       3.980E+12    0.000   -240.00
!
! Reactions of C2H4
!
 C2H4(+M) = H2+C2H2(+M)                   8.000E+12    0.440  88770.00
      LOW  /  7.000E+50   -9.310  99860.00/
      TROE/  0.7345  180.00  1035.00  5417.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 C2H4+H(+M) = C2H5(+M)                    1.080E+12    0.454   1820.00
      LOW  /  1.200E+42   -7.620   6970.00/
      TROE/  0.9753  210.00   984.00  4374.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 C2H4+H = C2H3+H2                         1.325E+06    2.530  12240.00
 C2H4+O = CH3+HCO                         1.920E+07    1.830    220.00
!
! lowered by a factor of 2 to lower C2H4 flame speeds
!
!C2H4+OH = C2H3+H2O                       3.600E+06    2.000   2500.00
 C2H4+OH = C2H3+H2O                       1.800E+06    2.000   2500.00
 C2H4+CH3 = C2H3+CH4                      2.270E+05    2.000   9200.00
!
! Reactions of C2H5
!
 C2H5+H(+M) = C2H6(+M)                    5.210E+17   -0.990   1580.00
      LOW  /  1.990E+41   -7.080   6685.00/
      TROE/  0.8422  125.00  2219.00  6882.00 /
    H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
 C2H5+H = C2H4+H2                         2.000E+12    0.000      0.00
 C2H5+O = CH3+CH2O                        1.320E+14    0.000      0.00
!
! Replaced by Bozzelli
!
!C2H5+O2 = C2H4+HO2                       8.400E+11    0.000   3875.00
 C2H5+O2 = HO2+C2H4           3.00E+20  -2.86   6761.0  ! Bozzelli, 1atm
!
! Additional C2H5 reactions from Tsang
!
 C2H5+HO2 = C2H6+O2           3.00E+11   0.00      0.0  ! TS1
 C2H5+HO2 = C2H4+H2O2         3.00E+11   0.00      0.0  ! TS1
 C2H5+HO2 = CH3+CH2O+OH       2.40E+13   0.00      0.0  ! TS1
 C2H5+H2O2 = C2H6+HO2         8.70E+09   0.00    974.0  ! TS1
 C2H5+HCO = C2H6+CO           1.20E+14   0.00      0.0  ! TS1
!
! Reactions of C2H6
!
 C2H6+H = C2H5+H2                         1.150E+08    1.900   7530.00
 C2H6+O = C2H5+OH                         8.980E+07    1.920   5690.00
 C2H6+OH = C2H5+H2O                       3.540E+06    2.120    870.00
 C2H6+CH2* = C2H5+CH3                     4.000E+13    0.000   -550.00
 C2H6+CH3 = C2H5+CH4                      6.140E+06    1.740  10450.00
!
!=========================================================================!
!                                                                         !
! C3-up chemistry from the present work - June 1994                       !
!                                                                         !
!=========================================================================!
!
! C2H3O chemistry
!
 C2H3O = CH3 + CO                        7.800E+41   -9.147   46900.00 !  RRKM 760 Torr
 CH2CO + H (+M) = C2H3O (+M)             3.300E+14   -0.060    8500.00 !  kinf, RRKM, Ko for He
                                 LOW     /3.800E+41   -7.640   11900.00 /
                                 TROE    /0.337 1707. 3200. 4131. /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/
 C2H3O + H = CH2CO + H2           3.00E+13    0.0      0.0  ! Estimated
 C2H3O + O = CH2O + HCO           1.00E+14    0.0      0.0  ! Marinov  
 C2H3O + O = CH2CO + OH           1.00E+13    0.0      0.0  ! Estimated
 C2H3O + OH = CH2CO + H2O         5.00E+12    0.0      0.0  ! Estimated
 C2H3O + O2 = CH2CO + HO2         1.40E+11    0.0      0.0  ! CEC
 C2H3O + O2 = CH2O + CO + OH      1.80E+10    0.0      0.0  ! CEC
 C2H3O + CH3 = C2H5 + HCO         4.90E+14   -0.50     0.0  ! marinov
!
 CH3 + HCCO = C2H4 + CO           5.00E+13    0.0      0.0  ! Estimated
 CH3 + C2H = C3H3 + H             2.41E+13    0.0      0.0  ! Tsang-Hampson
 CH4 + C2H = C2H2 + CH3           1.81E+12    0.0    500.0  ! Tsang-Hampson
!
 C2H2 + CH = C3H2 + H             3.00E+13    0.0      0.0  ! Warnatz 83
 C2H2 + CH2 = C3H3 + H            1.20E+13    0.0   6620.0  ! Bohland 86
 C2H2 + CH2* = C3H3 + H           2.00E+13    0.0      0.0  ! Estimated
 C2H2 + C2H = C4H2 + H            9.60E+13    0.0      0.0  ! See notes
 C2H2 + C2H = n-C4H3              4.50E+37   -7.68  7100.0  ! RRKM, 760 t
 C2H2 + C2H = i-C4H3              2.60E+44   -9.47 14650.0  ! RRKM, 760 t
 C2H2 + C2H3 = C4H4 + H            2.00E+18  -1.68  10600. ! 760 t
 C2H2 + C2H3 = n-C4H5              9.3E+38   -8.76  12000. ! 760 t
 C2H2 + C2H3 = i-C4H5              1.6E+46  -10.98  18600. ! 760 t
 C2H4 + C2H = C4H4 + H            1.20E+13    0.0      0.0  ! Tsang
 C2H4 + C2H3 = C4H6 + H           2.8E+21    -2.44 14720.0  ! 760 t
 C2H2 + HCCO = C3H3 + CO          1.00E+11    0.0   3000.0  ! Miller-Bowman
 C2H4 + O2 = C2H3 + HO2           4.22E+13    0.0  60800.0  ! Tsang-Hampson +3.2 kcal/mol
 C2H3 + H2O2 = C2H4 + HO2         1.21E+10    0.0   -596.0  ! Tsang-Hampson
 C2H3 + HCO = C2H4 + CO           9.00E+13    0.0      0.0  ! Tsang-Hampson
 C2H3 + CH3 = C2H2 + CH4          3.92E+11    0.0      0.0  ! Tsang-Hampson
 C2H3 + C2H3 = C4H6              1.5E+42   -8.84     12483.  ! RRKM 760 t
 C2H3 + C2H3 = i-C4H5 + H        1.2E+22   -2.44     13654.  ! RRKM 760 t
 C2H3 + C2H3 = n-C4H5 + H        2.4E+20   -2.04     15361.  ! RRKM 760 t
!
! Reactions of C3Hx species
!
 C3H2 + O = C2H2 + CO             6.80E+13    0.0      0.0  ! Warnatz 82
!C3H2 + OH = H + CO + C2H2        6.80E+13    0.0      0.0  ! Warnatz 82
 C3H2 + OH = HCO + C2H2           6.80E+13    0.0      0.0  ! War82 Prod/Miller
!C3H2 + O2 = HCCO + H + CO        2.00E+13    0.0      0.0  ! Miller-Melius
 C3H2 + O2 = HCCO + H + CO        2.00E+12    0.0   1000.0  ! Miller
 C3H2 + CH = C4H2 + H             5.00E+13    0.0      0.0  ! Estimated
 C3H2 + CH2 = n-C4H3 + H          5.00E+13    0.0      0.0  ! Estimated
 C3H2 + CH3 = C4H4 + H            5.00E+12    0.0      0.0  ! Estimated
 C3H2 + HCCO = n-C4H3 + CO        1.00E+13    0.0      0.0  ! Estimated
 C3H2 + H = C3H3                  1.00E+13    0.0      0.0  ! Estimated
!
! Propargyl Reactions 
!
 C3H3 + H = pC3H4                 1.500E+13   0.0      0.0  ! Est.
 C3H3 + H = aC3H4                 2.500E+12   0.0      0.0  ! Est.
!
! Products reassigned to avoid C3H3 and C3H2 build-up
!
 C3H3 + H = C3H2 + H2             5.00E+13    0.0   1000.0  ! Miller
 C3H3 + O = CH2O + C2H            2.00E+13    0.0      0.0  ! Miller-Bowman
 C3H3 + OH = C3H2 + H2O           2.00E+13    0.0      0.0  ! Miller-Bowman
 C3H3 + O2 = CH2CO + HCO          3.00E+10    0.0   2868.0  ! Gutman
 C3H3 + HO2 = OH + CO + C2H3      8.00E+11    0.0      0.0  ! Estimated
 C3H3 + HO2 = aC3H4 + O2          3.00E+11    0.0      0.0  ! EST-NEW 
 C3H3 + HO2 = pC3H4 + O2          2.50E+12    0.0      0.0  ! EST-NEw 
 C3H3 + HCO = aC3H4 + CO          2.50E+13    0.0      0.0  ! Estimated
 C3H3 + HCO = pC3H4 + CO          2.50E+13    0.0      0.0  ! Estimated
 C3H3 + HCCO = C4H4 + CO          2.50E+13    0.0      0.0  ! Estimated
 C3H3 + CH = i-C4H3 + H           5.00E+13    0.0      0.0  ! Estimated
 C3H3 + CH2 = C4H4 + H            5.00E+13    0.0      0.0  ! Estimated
 i-C4H5 + H = C3H3 + CH3          2.00E+13    0.0   2000.0  ! Estimated
 C3H3 + CH3 (+M) = C4H612 (+M)    1.50E+12    0.0      0.0  ! kinf assumed falloff=C2H3+CH3 TS1 600 cm-1
                         LOW /2.60E+57 -11.94 9770.0/
                         TROE /0.175 1340.6 60000.0 9769.8/
   H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
!
 aC3H4 + H = C3H3 + H2            1.30E+06    2.0   5500.0  ! = pC3H4 + H
 aC3H4 + H = CH3CCH2              9.46E+42   -9.43 11190.0  ! WD 1 atm
!aC3H4 + H = CH3CCH2              8.47E+43   -9.59 12462.0  ! WD 2 atm
!aC3H4 + H = CH3CCH2              6.98E+44   -9.70 14032.0  ! WD 5 atm
 aC3H4 + H = aC3H5                1.52E+59  -13.54 26949.0  ! WD 1 atm
!aC3H4 + H = aC3H5                3.78E+57  -12.98 26785.0  ! WD 2 atm
!aC3H4 + H = aC3H5                7.34E+54  -12.09 26187.0  ! WD 5 atm
 aC3H4 + O = C2H4 + CO            2.00E+07    1.8   1000.0  ! Est. See notes
 aC3H4 + OH = C3H3 + H2O          5.30E+06    2.0   2000.0  ! Refit to Liu(note
 aC3H4 + CH3 = C3H3 + CH4         1.30E+12   0.00   7700.0  ! Wu & Kern
 aC3H4 + C2H = C2H2 + C3H3        1.00E+13    0.0      0.0  ! Estimated/
 A1- + pC3H4 = A1 + C3H3          2.000E+12    0.0    15000.0
 A1- + aC3H4 = A1 + C3H3          2.000E+12    0.0    15000.0
!
!pC3H4 = cC3H4               1.73E+12   0.31   60015.0  ! WD kinf
!pC3H4 = cC3H4               2.84E+45 -10.45   69284.0  ! WD 0.4 atm
 pC3H4 = cC3H4               1.20E+44  -9.92   69250.0  ! WD 1 atm
!pC3H4 = cC3H4               5.47E+42  -9.43   69089.0  ! WD 2 atm
!pC3H4 = cC3H4               3.92E+40  -8.69   68706.0  ! WD 5 atm
!
!pC3H4 = aC3H4               5.81E+62 -14.63   91211.0  ! WD 0.4 atm 
 pC3H4 = aC3H4               5.15E+60 -13.93   91117.0  ! WD 1 atm 
!pC3H4 = aC3H4               7.64E+59 -13.59   91817.0  ! WD 2 atm 
!pC3H4 = aC3H4               3.12E+58 -13.07   92680.0  ! WD 5 atm 
!
!cC3H4 = aC3H4               1.98E+12   0.56   42240.0  ! WD kinf
!cC3H4 = aC3H4               7.59E+40  -9.07   48831.0  ! WD 0.4 atm
 cC3H4 = aC3H4               4.89E+41  -9.17   49594.0  ! WD 1 atm
!cC3H4 = aC3H4               8.81E+41  -9.15   50073.0  ! WD 2 atm
!cC3H4 = aC3H4               4.33E+41  -8.93   50475.0  ! WD 5 atm
!
 pC3H4 + H = aC3H4 + H            6.27E+17  -0.91  10079.0  ! WD 1 atm
!pC3H4 + H = aC3H4 + H            1.50E+18  -1.00  10756.0  ! WD 2 atm
!pC3H4 + H = aC3H4 + H            1.93E+18  -1.01  11523.0  ! WD 5 atm
 pC3H4 + H = CH3CCH2              1.66E+47 -10.58  13690.0  ! WD 1 atm
!pC3H4 + H = CH3CCH2              5.04E+47 -10.61  14707.0  ! WD 2 atm
!pC3H4 + H = CH3CCH2              9.62E+47 -10.55  15910.0  ! WD 5 atm
 pC3H4 + H = aC3H5                4.91E+60 -14.37  31644.0  ! WD 1 atm
!pC3H4 + H = aC3H5                3.04E+60 -14.19  32642.0  ! WD 2 atm
!pC3H4 + H = aC3H5                9.02E+59 -13.89  33953.0  ! WD 5 atm
!pC3H4 + H = C3H3 + H2            1.15E+08    1.9   7530.0  ! = C2H6 + H
 pC3H4 + H = C3H3 + H2            1.30E+06    2.0   5500.0  ! Estimated (from Wu and Kern)
!
!pC3H4 + C3H3 = aC3H4 + C3H3      6.140E+06  1.740  10450.  ! Estimate(CH3+C2H6)
!pC3H4 + H = CH3 + C2H2           1.30E+05    2.5   1000.0  ! Hidaka
 pC3H4 + O = HCCO + CH3           0.73E+13    0.0   2250.0  ! Fontijn/split
 pC3H4 + O = C2H4 + CO            1.00E+13    0.0   2250.0  ! Fontijn/split
!pC3H4 + O = C2H3 + HCO           0.73E+13    0.0   2250.0  ! Fontijn/split
!pC3H4 + O = C3H3 + OH            3.45e+04    2.16  4830.0  ! Fontijn
!pC3H4 + OH = C3H3 + H2O          3.54E+06    2.12   870.0  ! = C2H6 + OH (too high)
 pC3H4 + OH = C3H3 + H2O          1.00E+06    2.0    100.0  ! This work 
 pC3H4 + C2H = C2H2 + C3H3        1.00E+13    0.0      0.0  ! Estimated
 pC3H4 + CH3 = C3H3 + CH4         1.80E+12    0.0   7700.0  ! Wu & Kern
!
! Reactions of C4H2
!
 C4H2 + H = n-C4H3                1.10E+42   -8.72 15300.0  ! RRKM, 760 t
 C4H2 + H = i-C4H3                1.10E+30   -4.92 10800.0  ! RRKM, 760 t
 C4H2 + O = C3H2 + CO             2.70E+13    0.0   1720.0  ! Wellman
 C4H2 + OH = H2C4O + H            6.60E+12    0.0   -410.0  ! Perry?
 H2C4O + H = C2H2 + HCCO          5.00E+13    0.0   3000.0  ! Miller-Melius
 H2C4O + OH = CH2CO + HCCO        1.00E+07    2.0   2000.0  ! Miller-Melius
!
! Reactions of C4H3 and C4H4
!
 n-C4H3 = i-C4H3                  4.10E+43   -9.49 53000.0  ! RRKM, 760 t
 n-C4H3 + H = i-C4H3 + H          2.50E+20   -1.67 10800.0  ! RRKM, 760 t
 n-C4H3 + H = C2H2 + C2H2         6.30E+25   -3.34 10014.0  ! RRKM, 760 t
 i-C4H3 + H = C2H2 + C2H2         2.80E+23   -2.55 10780.0  ! RRKM, 760 t
 n-C4H3 + H = C4H4                2.00E+47  -10.26 13070.0  ! RRKM, 760 t
 i-C4H3 + H = C4H4                3.40E+43   -9.01 12120.0  ! RRKM, 760 t
 n-C4H3 + H = C4H2 + H2           3.00E+13    0.00     0.0  ! 0.5*C2H3+H
 i-C4H3 + H = C4H2 + H2           6.00E+13    0.00     0.0  ! C2H3+H
 n-C4H3 + OH = C4H2 + H2O         2.00E+12    0.00     0.0
 i-C4H3 + OH = C4H2 + H2O         4.00E+12    0.00     0.0
 i-C4H3 + O2 = HCCO + CH2CO       7.86E+16   -1.80     0.0  ! Gutman
!
 C4H4 + H = n-C4H5                 1.3E+51  -11.92  16500. ! 760 t
 C4H4 + H = i-C4H5                 4.9E+51  -11.92  17700. ! 760 t
 C4H4 + H = n-C4H3 + H2           6.65E+05    2.53 12240.0  ! =(C2H4+H)/2
 C4H4 + H = i-C4H3 + H2           3.33E+05    2.53  9240.0  ! -3kcal/mol, /4
 C4H4 + OH = n-C4H3 + H2O         3.10E+07    2.0   3430.0  ! = C4H6 + OH
 C4H4 + OH = i-C4H3 + H2O         1.55E+07    2.0    430.0  ! -3kcal/mol, /2
!
! Reactions of C4H5 and 1,3-C4H6
!
 n-C4H5 = i-C4H5                   1.5E+67  -16.89  59100. ! 760 t
 n-C4H5 + H = i-C4H5 + H         3.1E+26   -3.35     17423.  ! RRKM 760 t
 C4H6 = i-C4H5 + H               5.7E+36   -6.27    112353.  ! RRKM 760 t
 C4H6 = n-C4H5 + H               5.3E+44   -8.62    123608.  ! RRKM 760 t
 n-C4H5 + H = C4H4 + H2            1.5E+13    0.00      0.
 i-C4H5 + H = C4H4 + H2            3.0E+13    0.00      0.
 n-C4H5 + OH = C4H4 + H2O          2.0E+12    0.00      0.
 i-C4H5 + OH = C4H4 + H2O          4.0E+12    0.00      0.
 n-C4H5 + O2 => C2H4 + CO + HCO    4.16E+10   0.00   2500.  ! Gutman
 i-C4H5 + O2 = CH2CO + C2H3O       7.86E+16   -1.80     0.0  ! =i-C4H3+O2
 n-C4H5 + HCO = C4H6 + CO          9.00E+13   0.0        0.  ! Estimated
 i-C4H5 + HCO = C4H6 + CO          9.00E+13   0.0       0.  ! Estimated
!
 C4H6 + H = n-C4H5 + H2           1.33E+06    2.53 12240.0  ! = C2H4 + H
 C4H6 + H = i-C4H5 + H2           6.65E+05    2.53  9240.0  ! -3kcal/mol,/2
 C4H6 + H = pC3H4 + CH3           7.00E+12    0.0   2000.0  ! Est.
 C4H6+O = HCO+aC3H5               6.00E+08    1.45  -860.0  ! Fontijn
 C4H6 + OH = n-C4H5 + H2O         6.20E+06    2.0   3430.0  ! refit to Liu
 C4H6 + OH = i-C4H5 + H2O         3.10E+06    2.0    430.0  ! -3kcal/mol
!
! Reactions of 1,2-C4H6
!
 C4H612 + H = C4H6 + H            2.00E+13    0.0   4000.0  ! Estimated
 C4H612 + H = i-C4H5 + H2         1.70E+05    2.5   2490.0  ! = C3H6+H TS5
 C4H612 + H = aC3H4 + CH3         2.00E+13    0.0   2000.0  ! Estimated
 C4H612 + H = pC3H4 + CH3         2.00E+13    0.0   2000.0  ! Estimated
 C4H612 + O = CH2CO + C2H4        1.20E+08    1.65   327.0  ! C3H6+O TS5
 C4H612 + O = i-C4H5 + OH         1.80E+11    0.70  5880.0  ! C3H6+O TS5
 C4H612 + OH = i-C4H5 + H2O       3.10E+06    2.00  -298.0  ! C3H6+OH
 C4H612 = C4H6                    1.00E+13    0.0  65000.0  ! Estimated
!
! Reactions up to benzene formation and oxidation
!
!
 C4H2 + C2H = C6H2 + H            9.60E+13    0.0      0.0  ! = C2H2 + C2H
 C4H2 + C2H = C6H3                4.50E+37   -7.68  7100.0  ! RRKM, 760 t
 C3H3 + C3H3 = A1-  + H           5.000E+12    0.0     0.0
 C3H3 + C3H3 = A1                 2.000E+12    0.0     0.0
 n-C4H3 + C2H2 = l-C6H4 + H        2.5E+14   -0.56  10600. ! 760 t
 n-C4H3 + C2H2 = A1-               9.6E+70  -17.77  31300. ! 760 t
 n-C4H3 + C2H2 = c-C6H4 + H        6.9E+46  -10.01  30100. ! 760 t
 C4H4 + C2H = l-C6H4 + H          1.20E+13    0.0      0.0  ! = C2H+C2H4
 n-C4H5 + C2H2 = A1 + H            1.6E+16   -1.33   5400. ! 760 t
!
! Reactions of C6H2
!
 C6H2 + H = C6H3                  1.10E+30   -4.92 10800.0  ! RRKM, 760 t
!
! Reactions of C6H3 and C6H4
!
 C6H3 + H = C4H2 + C2H2           2.80E+23   -2.55 10780.0  ! RRKM, 760 t
 C6H3 + H = l-C6H4                3.40E+43   -9.01 12120.0  ! RRKM, 760 t
 C6H3 + H = C6H2 + H2             3.00E+13    0.00     0.0  ! C2H3+H
 C6H3 + OH = C6H2 + H2O           4.00E+12    0.00     0.0
 C6H3+O2 => CO+C3H2+HCCO          5.00E+11    0.00     0.0  ! Estimated
 l-C6H4 + H = A1-                  1.7E+78  -19.72  31400. ! 760 t
 l-C6H4 + H = c-C6H4+ H            1.4E+54  -11.70  34500. ! 760 t
 l-C6H4 + H = C6H3 + H2           1.33E+06    2.53  9240.0  ! = C4H4+H
 l-C6H4 + OH = C6H3 + H2O         3.10E+06    2.0    430.0  ! see notes
 c-C6H4 + H = A1-                  2.4E+60  -13.66  29500. ! 760 t
!
! Reactions of benzene and phenyl
!
 A1 + H = A1- + H2                 2.50E+14   0.0   16000. ! Kiefer
 A1 + OH = A1- + H2O               1.60E+08  1.42  1450.0 ! CEC
!
 A1- + H (+M) = A1 (+M)            1.0E+14    0.00      0.
     LOW/ 6.6E+75  -16.30   7000. /
     TROE / 1.0 0.1 584.9 6113. /
   H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
!
! Benzene oxidation
!
 A1 + O = C6H5O + H           2.20E+13  0.0   4530.0 ! CEC
 A1 + OH = C6H5OH + H         1.30E+13  0.0  10600.0 ! CEC
!A1- + O2 = C6H5O + O         2.10E+12  0.0   7470.0 ! LIN
 A1- + O2 = C6H5O + O         2.60E+13  0.00  6120.0 ! (Frank et al.)
!
!C6H5O = CO + C5H5            2.51E+11  0.0  43900.0 ! LIN
 C6H5O = CO + C5H5            7.41E+11  0.0  43900.0 ! Frank et al.
 C6H5O + H = CO + C5H6        3.00E+13  0.0      0.0 ! Est.
 C6H5O + O = HCO + 2C2H2 + CO 3.00E+13  0.0      0.0 ! Est.
 C6H5O + H (+M) = C6H5OH (+M) 2.50E+14  0.0      0.0 ! (He et al.)
    LOW/1.00E+94 -21.84 13880.0/                     ! (HW, RRKM needs exam)
    TROE/0.043 304.2 60000. 5896.4/
    H2/2./ H2O/6./ CH4/2./ CO/1.5/ CO2/2./
!
 C6H5OH + H = C6H5O + H2      1.15E+14  0.0  12400.0 ! LIN
 C6H5OH + O = C6H5O + OH      2.80E+13  0.0   7352.0 ! Brezinski
 C6H5OH + OH = C6H5O + H2O    6.00E+12  0.0      0.0 ! LIN
!
 C5H5 + H (+M)= C5H6 (+M)     1.00E+14  0.0      0.0 ! (est. EBG)
      LOW/4.4E+80 -18.28 12994.0/                    ! (HW, RRKM)
     TROE/0.068 400.7 4135.8 5501.9/
    H2/2./ H2O/6./ CH4/2./ CO/1.5/ CO2/2./
 C5H5 + O = n-C4H5 + CO       1.00E+14  0.0      0.0 ! Brezinsky
 C5H5 + OH = C5H4OH + H       5.00E+12  0.0      0.0 ! Est.
 C5H5 + HO2 = C5H5O + OH      3.00E+13  0.0      0.0 ! Brezinsky
!
 C5H6 + H = C5H5 + H2         2.20E+08  1.77  3000.0 ! Brezinsky
 C5H6 + O = C5H5 + OH         1.80E+13  0.0   3080.0 ! Brezinsky
 C5H6 + OH = C5H5 + H2O       3.43E+09  1.18  -447.0 ! Brezinsky
!
 C5H5O = n-C4H5 + CO          2.50E+11  0.0  43900.0 ! Brezinsky
 C5H5O + H = CH2O + 2C2H2     3.00E+13  0.0      0.0 ! Est.
 C5H5O + O = CO2 + n-C4H5     3.00E+13  0.0      0.0 ! Est.
!
 C5H4OH = C5H4O + H           2.10E+13  0.0  48000.0 ! Brezinsky
 C5H4OH + H = CH2O + 2C2H2    3.00E+13  0.0      0.0 ! Est.
 C5H4OH + O = CO2 + n-C4H5    3.00E+13  0.0      0.0 ! Est.
!
 C5H4O = CO + C2H2 + C2H2     1.00E+15  0.0  78000.0 ! Brezinsky
 C5H4O + O = CO2 + 2C2H2      3.00E+13  0.0      0.0 ! Est
!
! Reactions of propane
!
 C3H8+H = H2+nC3H7            1.30E+06   2.54   6756.0  ! TS3
 C3H8+H = H2+iC3H7            1.30E+06   2.40   4471.0  ! TS3
 C3H8+O = nC3H7+OH            1.90E+05   2.68   3716.0  ! TS3
 C3H8+O = iC3H7+OH            4.76E+04   2.71   2106.0  ! TS3
 C3H8+OH = nC3H7+H2O          1.40E+03   2.66    527.0  ! TS3
 C3H8+OH = iC3H7+H2O          2.70E+04   2.39    393.0  ! TS3
 C3H8+O2 = nC3H7+HO2          4.00E+13   0.00  50930.0  ! TS3
 C3H8+O2 = iC3H7+HO2          4.00E+13   0.00  47590.0  ! TS3
 C3H8+HO2 = nC3H7+H2O2        4.76E+04   2.55  16490.0  ! TS3
 C3H8+HO2 = iC3H7+H2O2        9.64E+03   2.60  13910.0  ! TS3
 C3H8+CH3 = CH4+nC3H7         9.03E-01   3.65   7153.0  ! TS3
 C3H8+CH3 = CH4+iC3H7         1.51E+00   3.46   5480.0  ! TS3
!
! Reactions of n-propyl
!
 nC3H7+H(+M) = C3H8(+M)       3.60E+13   0.00      0.0  ! TS3 600 cm-1
                       LOW  / 3.01E+48  -9.32   5833.6      /
                       TROE / 0.498  1314.0  1314.0 50000.0 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
!nC3H7+H = C2H5+CH3           3.40E+18  -1.33    5386.0 ! TS3 0.1 atm
 nC3H7+H = C2H5+CH3           3.70E+24  -2.92   12505.0 ! TS3 1 atm
!nC3H7+H = C2H5+CH3           3.10E+27  -3.59   19059.0 ! TS3 10 atm
!
 nC3H7+H = C3H6+H2            1.80E+12   0.00      0.0  ! TS3
 nC3H7+O = C2H5+CH2O          9.60E+13   0.00      0.0  ! TS3 ka+kb
 nC3H7+OH = C3H6+H2O          2.40E+13   0.00      0.0  ! TS3
 nC3H7+O2 = C3H6+HO2          9.00E+10   0.00      0.0  ! TS3
 nC3H7+HO2 = C2H5+OH+CH2O     2.40E+13   0.00      0.0  ! TS3
 nC3H7+HCO = C3H8+CO          6.00E+13   0.00      0.0  ! TS3
 nC3H7+CH3 = CH4+C3H6         1.10E+13   0.00      0.0  ! TS3
!
! kinf : TS3 recommendation
! ko: scaled such that Pr(nC3H7+CH3) = Pr(C2H5+CH3)  500cm-1
! Fc: assumed equal to Fc(C2H5+CH3)
!
! Reactions of i-propyl
!
 iC3H7+H(+M) = C3H8(+M)       2.40E+13   0.00      0.0  ! TS3 600 cm-1
                       LOW  / 1.70E+58 -12.08  11263.7      /
                       TROE / 0.649  1213.1  1213.1 13369.7 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
!iC3H7+H = CH3+C2H5           5.90E+23  -2.81  10009.0  ! TS3 0.1 atm
 iC3H7+H = CH3+C2H5           1.40E+28  -3.94  15916.0  ! TS3 1 atm
!iC3H7+H = CH3+C2H5           4.00E+24  -2.83  17542.0  ! TS3 10 atm
!
 iC3H7+H = C3H6+H2            3.20E+12   0.00      0.0  ! TS3
 iC3H7+O = CH3CHO+CH3         9.60E+13   0.00      0.0  ! TS3 ka+kb
 iC3H7+OH = C3H6+H2O          2.40E+13   0.00      0.0  ! TS3
 iC3H7+O2 = C3H6+HO2          1.30E+11   0.00      0.0  ! TS3
 iC3H7+HO2 = CH3CHO+CH3+OH    2.40E+13   0.00      0.0  ! TS3
 iC3H7+HCO = C3H8+CO          1.20E+14   0.00      0.0  ! TS3
 iC3H7+CH3 = CH4 + C3H6       2.20E+14  -0.68      0.0  ! TS3
!
! Reactions of propene
!
 C3H6+H(+M) = nC3H7(+M)       1.33E+13   0.00   3260.7  ! TS5 600 cm-1
                       LOW  / 6.26E+38  -6.66   7000.0      /
                       TROE / 1.000  1000.0  1310.0 48097.0 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
 C3H6+H(+M) = iC3H7(+M)       1.33E+13   0.00   1559.8  ! TS5 600cm-1
                       LOW  / 8.70E+42  -7.50   4721.8      /
                       TROE / 1.000  1000.0   645.4  6844.3 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
!
!C3H6+H = C2H4+CH3            8.80E+16  -1.05   6461.0  ! TS5 0.1 atm
 C3H6+H = C2H4+CH3            16.0E+21  -2.39  11180.0  ! TS5 1 atm*2
!C3H6+H = C2H4+CH3            3.30E+24  -3.04  15610.0  ! TS5 10 atm
!
 C3H6+H = aC3H5+H2            1.70E+05   2.50   2490.0  ! TS5 k(a)
 C3H6+H = CH3CCH2+H2            4.00E+05   2.50   9790.0  ! TS5 k(b)
 C3H6+O = CH2CO+CH3+H         1.20E+08   1.65    327.0  ! TS5 k(a+b) tot
 C3H6+O = C2H5+HCO            3.50E+07   1.65   -972.0  ! TS5 k(c)
 C3H6+O = aC3H5+OH            1.80E+11   0.70   5880.0  ! TS5 k(d)
 C3H6+O = CH3CCH2+OH            6.00E+10   0.70   7630.0  ! TS5 K(f)
 C3H6+OH = aC3H5+H2O          3.10E+06   2.00   -298.0  ! TS5
 C3H6+OH = CH3CCH2+H2O          1.10E+06   2.00   1450.0  ! TS5
 C3H6+HO2 = aC3H5+H2O2        9.60E+03   2.60  13910.0  ! TS5
 C3H6+CH3 = aC3H5+CH4         2.20E+00   3.50   5675.0  ! TS5 k(c)
 C3H6+CH3 = CH3CCH2+CH4         8.40E-01   3.50  11660.0  ! TS5 k(e)
!
! Reactions of allyl
!
 aC3H5+H(+M) = C3H6(+M)       2.00E+14   0.00      0.0  ! TS5 600cm-1
                       LOW  / 1.33E+60 -12.00   5967.8      /
                       TROE / 0.020  1096.6  1096.6  6859.5 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
!
 aC3H5+H = aC3H4+H2           1.80E+13   0.00      0.0  ! TS5 k(c)
 aC3H5+O = C2H3CHO+H          6.00E+13   0.00      0.0  ! TS5
!aC3H5+OH = C2H3CHO+H+H       5.30E+37  -6.71  29306.0  ! TS5, 0.1 atm
 aC3H5+OH = C2H3CHO+H+H       4.20E+32  -5.16  30126.0  ! TS5, 1 atm
!aC3H5+OH = C2H3CHO+H+H       1.60E+20  -1.56  26330.0  ! TS5, 10 atm
!
 C2H3+HCO = C2H3CHO           1.80E+13   0.00      0.0  ! TS5
 C2H3CHO+H = C2H4+HCO         1.08E+12   0.454  1820.00 ! =C2H4+H (kinf)
 C2H3CHO+O = C2H3+OH+CO       3.00E+13   0.00   3540.00 ! =CH2O+O
 C2H3CHO+O = CH2O+CH2CO       1.90E+07   1.80    220.00 ! =C2H4+O
 C2H3CHO+OH = C2H3+H2O+CO     3.43E+09   1.18   -447.00 ! =CH2O+OH
!
 aC3H5+OH = aC3H4+H2O         6.00E+12   0.00      0.0  ! TS5 k(a)
 aC3H5+O2 = aC3H4+HO2         4.99E+15  -1.40  22428.0  ! Bozzelli, 1 atm
!aC3H5+O2 = aC3H4+HO2         2.18E+21  -2.85  30755.0  ! Bozzelli, 10 atm
 aC3H5+O2 = CH3CO+CH2O        1.19E+15  -1.01  20128.0  ! Bozzelli, 1 atm
!aC3H5+O2 = CH3CO+CH2O        7.14E+15  -1.21  21046.0  ! Bozzelli, 10 atm
 aC3H5+O2 = C2H3CHO+OH        1.82E+13  -0.41  22859.0  ! Bozzelli, 1 atm
!aC3H5+O2 = C2H3CHO+OH        2.47E+13  -0.45  23017.0  ! Bozzelli, 10 atm
!
 aC3H5+HO2 = C3H6+O2          2.66E+12   0.00      0.0  ! CEC 
 aC3H5+HO2 = OH+C2H3+CH2O     6.60E+12   0.00      0.0  ! CEC
!aC3H5+HO2 = OH+C2H3+CH2O     3.00E+12   0.00      0.0  ! CEC/2.21
!
 aC3H5+HCO = C3H6+CO          6.00E+13   0.00      0.0  ! TS5
!
!aC3H5+CH3(+M) = C4H81(+M)    1.00E+14  -0.32   -262.3  ! TS5 600cm-1
!                      LOW  / 3.91E+60 -12.81   6250.0      /
!                      TROE / 0.104  1606.0 60000.0  6118.4 /
!   H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
 aC3H5+CH3(+M) = C4H81(+M)    1.00E+14  -0.32   -262.3  ! TS5 300CM-1
                       LOW  / 3.51E+60 -12.97   6000.0      /
                       TROE / 0.896 60000.0  1606.0  6118.4 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
 aC3H5+CH3 = aC3H4+CH4        3.00E+12  -0.32   -131.0  ! TS5 k(a)
 aC3H5 = CH3CCH2              7.06E+56 -14.08  75868.0 ! WD 1 atm
!aC3H5 = CH3CCH2              4.80E+55 -13.59  75949.0 ! WD 2 atm
!aC3H5 = CH3CCH2              4.86E+53 -12.81  75883.0 ! WD 5 atm
!
! Reactions of propen-2-yl
!
 CH3CCH2+H = pC3H4+H2           3.34E+12   0.00      0.0  ! PW
 CH3CCH2+O = CH3+CH2CO          6.00E+13   0.00      0.0  ! Estimated
 CH3CCH2+OH = CH3+CH2CO+H       5.00E+12   0.00      0.0  ! Estimated
!CH3CCH2+O2 = CH3CHO+HCO        1.00E+11   0.00      0.0  ! PW/changed
 CH3CCH2+O2 = CH3CO + CH2O      1.00E+11   0.00      0.0  ! PW/changed
 CH3CCH2+HO2 = CH3+CH2CO+OH     2.00E+13   0.00      0.0  ! Estimated
 CH3CCH2+HCO = C3H6+CO          9.00E+13   0.00      0.0  ! Estimated
 CH3CCH2+CH3 = pC3H4+CH4        1.00E+11   0.00      0.0  ! PW
!
! Reactions of 1-butene
!
!C4H81+H = C2H4+C2H5          8.80E+16  -1.05   6461.0  ! =(C3H6+H) TS5 0.1 atm
 C4H81+H = C2H4+C2H5          16.0E+21  -2.39  11180.0  ! =(C3H6+H) TS5 1 atm*2
!C4H81+H = C2H4+C2H5          3.30E+24  -3.04  15610.0  ! =(C3H6+H) TS5 10 atm
 C4H81+H = C3H6+CH3           32.0E+21  -2.39  11180.0  ! =(C4H81+H)*2
!
 C4H81+H = C4H7+H2            6.50E+05   2.54   6756.0  ! =(C3H8+H)/2 TS5 k(a)
 C4H81+O = nC3H7+HCO          3.30E+08   1.45   -402.0  ! Refit to Fontijn kadd
 C4H81+O = C4H7+OH            1.50E+13   0.00   5760.0  ! Fontijn
 duplicate
 C4H81+O = C4H7+OH            2.60E+13   0.00   4470.0  ! Fontijn
 duplicate
 C4H81+OH = C4H7+H2O          7.00E+02   2.66    527.0  ! =(C3H8+OH)/2 TS5
 C4H81+O2 = C4H7+HO2          2.00E+13   0.00  50930.0  ! =(C3H8+O2)/2 TS5
!C4H81+HO2 = C4H7+H2O2        2.40E+04   2.55  16490.0  ! =(C3H8+HO2)/2 TS3
 C4H81+HO2 = C4H7+H2O2        1.50E+11   0.00  14900.0  ! Walker 77 (/2)
 C4H81+CH3 = C4H7+CH4         4.50E-01   3.65   7153.0  ! =(C3H8+CH3)/2 TS5 k(c)
!
! Reactions of 1-buten-3-yl
!
!C4H7 = C4H6+H                1.55E+56 -13.46  50860.0  ! HW 0.1 atm &
 C4H7 = C4H6+H                2.28E+52 -12.01  51230.0  ! HW   1 atm
!C4H7 = C4H6+H                2.25E+44  -9.39  49150.0  ! HW  10 atm
!
 C4H7+H(+M) = C4H81(+M)       3.60E+13   0.00      0.0  ! =(nC3H7+H) TS3 600 cm-1
                       LOW  / 3.01E+48  -9.32   5833.6      /
                       TROE / 0.498  1314.0  1314.0 50000.0 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
 C4H7+H = CH3+aC3H5           2.00E+21  -2.00  11000.0  ! Estimated
 C4H7+H = C4H6+H2             1.80E+12   0.00      0.0  ! =(nC3H7+H) TS3
 C4H7+O2 = C4H6+HO2           1.00E+11   0.00      0.0  ! Estimated
 C4H7+HO2 = CH2O+OH+aC3H5     2.40E+13   0.00      0.0  ! =(nC3H7+HO2) TS3
 C4H7+HCO = C4H81+CO          6.00E+13   0.00      0.0  ! =(nC3H7+HCO) TS3
 C4H7+CH3 = C4H6+CH4          1.10E+13   0.00      0.0  ! =(nC3H7+CH3)
!
! Reactions of CH3CHO
!
 CH3CHO+O2 = CH3CO+HO2        3.00E+13   0.00  39100.0  ! CEC
 CH3CHO+OH = CH3CO+H2O        2.35E+10   0.73  -1110.0  ! CEC
 CH3CHO+H = CH3CO+H2          4.10E+09   1.16   2400.0  ! CEC
 CH3CHO+O = CH3CO+OH          5.80E+12   0.00   1800.0  ! CEC
 CH3CHO+CH3 = CH3CO+CH4       2.00E-06   5.60   2460.0  ! CEC
!
! Reactions of CH3CO
!
!CH3CO+M = CH3+CO+M           8.70E+42  -8.62  22420.0  ! TS1
!   H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
 CH3 + CO (+M) = CH3CO (+M)               4.850E+07    1.650    6150.00 !  kinf, RRKM, k0 for He
                                 LOW     /7.800E+30   -5.395    8600.00 /
                                 TROE    /0.258 598. 21002. 1773. /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/
 CH3CO+H = CH3+HCO            9.60E+13   0.00      0.0  ! TS1
 CH3CO+O = CH2CO+OH           3.90E+13   0.00      0.0  ! CEC
 CH3CO+O = CH3+CO2            1.50E+14   0.00      0.0  ! CEC
 CH3CO+OH = CH2CO+H2O         1.20E+13   0.00      0.0  ! TS1
 CH3CO+OH = CH3+CO+OH         3.00E+13   0.00      0.0  ! TS1
 CH3CO+HO2 = CH3+CO2+OH       3.00E+13   0.00      0.0  ! TS1
 CH3CO+H2O2 = CH3CHO+HO2      1.80E+11   0.00   8226.0  ! TS1
!
! Recombination reactions of C1 and C2 species
!
 CH3+HCO = CH3CHO             1.80E+13   0.00      0.0  ! TS1 kinf (to be RRKMed)
!
 CH3+C2H2 = pC3H4+H      2.56E+09  1.10  13644.0  ! WD 1 atm
!CH3+C2H2 = pC3H4+H      2.07E+10  0.85  14415.0  ! WD 2 atm
!CH3+C2H2 = pC3H4+H      2.51E+11  0.56  15453.0  ! WD 5 atm
 CH3+C2H2 = aC3H4+H      5.14E+09  0.86  22153.0  ! WD 1 atm
!CH3+C2H2 = aC3H4+H      1.33E+10  0.75  22811.0  ! WD 2 atm
!CH3+C2H2 = aC3H4+H      9.20E+10  0.54  23950.0  ! WD 5 atm
 CH3+C2H2 = CH3CCH2      4.99E+22 -4.39  18850.0  ! WD 1 atm
!CH3+C2H2 = CH3CCH2      6.00E+23 -4.60  19571.0  ! WD 2 atm
!CH3+C2H2 = CH3CCH2      7.31E+25 -5.06  21150.0  ! WD 5 atm
 CH3+C2H2 = aC3H5        2.68E+53 -12.82 35730.0  ! WD 1 atm
!CH3+C2H2 = aC3H5        3.64E+52 -12.46 36127.0  ! WD 2 atm
!CH3+C2H2 = aC3H5        1.04E+51 -11.89 36476.0  ! WD 5 atm
!
 CH3+C2H3(+M) = C3H6(+M)      2.50E+13   0.00      0.0  ! TS1 600cm-1
                       LOW  / 4.27E+58 -11.94   9769.8      /
                       TROE / 0.175  1340.6 60000.0 10139.8 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
!
!CH3+C2H3 = aC3H5+H           1.00E+36  -6.28  22442.0  ! TS1 0.1 atm
 CH3+C2H3 = aC3H5+H           1.50E+24  -2.83  18618.0  ! TS1 1 atm
!CH3+C2H3 = aC3H5+H           3.00E+08   1.65  12027.0  ! TS1 10 atm
!
 CH3+C2H4 = nC3H7             3.30E+11   0.00   7700.0  ! KP
 CH3+C2H5(+M) = C3H8(+M)      4.90E+14  -0.50      0.0  ! TS3 TS1 500cm-1
                       LOW  / 6.80E+61 -13.42   6000.0      /
                       TROE / 1.000  1000.0  1433.9  5328.8 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
!
!C2H3+C2H4 = C4H7             1.21E+05   2.33   3680.0  ! HW     inf &
!C2H3+C2H4 = C4H7             1.23E+35  -7.76   9930.0  ! HW 0.1 atm
 C2H3+C2H4 = C4H7             7.93E+38  -8.47  14220.0  ! HW   1 atm
!C2H3+C2H4 = C4H7             2.99E+36  -7.40  15480.0  ! HW  10 atm
!
 C2H3+C2H5(+M) = C4H81(+M)    1.50E+13   0.00      0.0  ! TS1 450cm-1
                       LOW  / 1.55E+56 -11.79   8984.5      /
                       TROE / 0.198  2277.9 60000.0  5723.2 /
    H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
!C2H3+C2H5 = aC3H5+CH3        8.00E+25  -3.46  11775.0  ! TS1 0.1 atm
 C2H3+C2H5 = aC3H5+CH3        3.90E+32  -5.22  19747.0  ! TS1 1 atm
!C2H3+C2H5 = aC3H5+CH3        3.90E+29  -4.24  22311.0  ! TS1 10 atm
!
! kinf: -0.5 T power = CH3+C2H5, kinf(300K) = TS1 recommendation
! ko: scaled such that Pr(C2H5+C2H5) = Pr(CH3+C2H5) at (T,P), 500 cm-1
! Fc: assumed equal to Fc(CH3+C2H5)
!
! PW    Pitz and Westbrook
! HW    Wang RRKM calcl
! CEC   EC compilation
! TS1   Tsang, methane compilation
! TS3   Tsang, propane compilation
! TS4   Tsang, isobutane compilation
! TS5   Tsang, propene compilation
! TW    Tsang, W. and Walker, J. A. J. Phys. Chem. 96:8378-8384 (1992).
! CW    Cohen, N. and Westberg, K. R., Int. J. Chem. Kinet. 18:99 (1986)
! C     Cohen, N. Int. J. Chem. Kinet. 23:397-417 (1991)
! KP    Kerr and Parsonage 1972 review
! Cvetanovic   Cvetanovic, R.J. J. Phys. Chem. Ref. Data 16:261, 1987.
!
END