CH3 + C2H5 (+M) -> C3H8 (+M)

ko = 2.71E+74 T^(-16.82) exp(-13065 cal/mol /RT) cm6/mol^2/s

kinf = 9.40E+12 cm3/mol/s

Fcent = (1 - 0.1527) exp(- T / 291) + 0.1527 exp(- T / 2742) + exp(- 7748 / T)

N2H2H2OCH4COCO2C2H6AR
1.0 2.0 6.0 2.0 1.5 2.0 3.0 0.7

SOURCE:
Analysis of multi-channel chemical activated reactions with C3H8 intermediate.
k_inf is from Baulch et al. (1992). k_o and F_c were calculated by the method of Troe (1977). Related reactions are
COMMENTS:
The pressure broadening is expressed in the Troe form. Served as an optimization variable in mechanism 3.0. The final optimized rate expressions are 0.33 times the starting values.

REFERENCES:

Al-Alami, M.Z.; Kiefer, J.H. (1983) J. Phys. Chem. 87, 499.
Anastasi, C.; Arthur, N.L. (1987) J. Chem. Soc. Faraday Trans. 2: 83, 277.
Arthur, N.L.; Anastasi, C. (1983) Bull. Soc. Chim. Belg. 92, 647.
Baulch, D.L., Cobos, C.J., Cox, R.A., Esser, C., Frank, P., Just, Th., Kerr, J.A., Pilling, M.J., Troe, J., Walker, R.W., and Warnatz, J. (1992) J. Phys. Chem. Ref. Data 21, 411.
Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G.; Just, Th.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. (1994) J. Phys. Chem. Ref. Data 23, 847-1033.
Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, Th.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. (1992) J. Phys. Chem. Ref. Data 21, 411-429.
Belmeliani, A.; Perrin, D.; Martin, R. (1994) J. Chim. Phys. 91, 313-328.
Chiang, C.-C.; Skinner, G.B. (1981) Eighteenth Symposium (International) on Combust. 18, 915.
Dean, A.M. (1985) J. Phys. Chem. 89, 4600.
Dombi, A.; Horvath, I.; Huhn, P. (1986) Int. J. Chem. Kinet. 18, 255.
Halstead, M.P.; Leathard, D.A.; Marshall, R.M.; Purnell, J.H. (1970) Proc. Roy. Soc. London A: 316, 575.
Hidaka, Y.; Oki, T.; Kawano, H. (1989) Int. J. Chem. Kinet. 21, 689.
Juste, C.; Scacchi, G.; Niclause, M. (1981) Int. J. Chem. Kinet. 13, 855.
Kanan, K.; Purnell, H.; Smith, E. (1983) Int. J. Chem. Kinet. 15, 63.
Koike, T.; Gardiner, W.C., Jr. (1980) J. Phys. Chem. 84, 2005-2009.
Laufer, A.H.; Gardner, E.P.; Kwok, T.L.; Yung, Y.L. (1983) Icarus 56, 560.
Lifshitz, A.; Frenklach, M. (1975) J. Phys. Chem. 79, 686.
Orlov, Yu.D.; Shuklov, A.D.; Solov'ev, Yu.S.; Pankrushev, Yu. A. (1986) Kinet. Catal. 27, 191.
Simmie, J.M.; Gardiner, W.C., Jr.; Eubank, C.S. (1982) J. Phys. Chem. 86, 799.
Teng, L.; Jones, W.E. (1972) J. Chem. Soc. Faraday Trans. 1: 68, 1267.
Troe, J. (1977) J.Chem.Phys. 66, 4745.
Tsang, W. (1989) Combust. Flame 78, 71-86.
Tsang, W.; Hampson, R.F. (1986) J. Phys. Chem. Ref. Data 15, 1087.
Tsang, W. (1988) J. Phys. Chem. Ref. Data 17, 887.
Warnatz, J. (1984) In "Combustion Chemistry", ed. W.C. Gardiner,Jr., pub. Springer-Verlag, NY. 

             LOW PRESSURE RATE CONSTANTS   
_____________________________________________________________

  Temp       DS         DH         kf       kr        Keq
   (K)  (cal/mol K) (kcal/mol)     --- (mol,cm3,s) ---
_____________________________________________________________
   298     -40.8       -88.3    1.72E+23  1.16E-37  1.49E+60
   300     -40.9       -88.3    1.78E+23  2.98E-37  5.97E+59
   400     -41.7       -88.6    3.37E+23  5.39E-21  6.26E+43
   500     -42.0       -88.7    2.12E+23  1.32E-11  1.61E+34
  1000     -41.6       -88.3    1.31E+21  9.80E+05  1.34E+15
  1500     -40.7       -87.2    1.28E+19  1.61E+10  7.96E+08
  2000     -40.0       -85.9    3.03E+17  4.09E+11  7.41E+05
  2500     -39.3       -84.4    1.37E+16  1.08E+12  1.27E+04
  3000     -38.7       -82.9    9.91E+14  1.08E+12  9.20E+02
_____________________________________________________________



        INFINITE PRESSURE RATE CONSTANTS   
_____________________________________________________________

  Temp       DS         DH         kf       kr        Keq
   (K)  (cal/mol K) (kcal/mol)     --- (mol,cm3,s) ---
_____________________________________________________________
   298     -40.8       -88.3    9.40E+12  6.32E-48  1.49E+60
   300     -40.9       -88.3    9.40E+12  1.57E-47  5.97E+59
   400     -41.7       -88.6    9.40E+12  1.50E-31  6.26E+43
   500     -42.0       -88.7    9.40E+12  5.84E-22  1.61E+34
  1000     -41.6       -88.3    9.40E+12  7.03E-03  1.34E+15
  1500     -40.7       -87.2    9.40E+12  1.18E+04  7.96E+08
  2000     -40.0       -85.9    9.40E+12  1.27E+07  7.41E+05
  2500     -39.3       -84.4    9.40E+12  7.40E+08  1.27E+04
  3000     -38.7       -82.9    9.40E+12  1.02E+10  9.20E+02
_____________________________________________________________



        RATE CONSTANTS FOR 0.1 ATM NITROGEN BATH GAS   
_____________________________________________________________

  Temp       DS         DH         kf       kr        Keq
   (K)  (cal/mol K) (kcal/mol)     --- (mol,cm3,s) ---
_____________________________________________________________
   298     -40.8       -88.3    9.30E+12  6.25E-48  1.49E+60
   300     -40.9       -88.3    9.30E+12  1.56E-47  5.97E+59
   400     -41.7       -88.6    9.24E+12  1.48E-31  6.26E+43
   500     -42.0       -88.7    9.07E+12  5.64E-22  1.61E+34
  1000     -41.6       -88.3    5.28E+12  3.95E-03  1.34E+15
  1500     -40.7       -87.2    5.18E+11  6.50E+02  7.96E+08
  2000     -40.0       -85.9    3.39E+10  4.57E+04  7.41E+05
  2500     -39.3       -84.4    2.70E+09  2.12E+05  1.27E+04
  3000     -38.7       -82.9    2.35E+08  2.55E+05  9.20E+02
_____________________________________________________________



        RATE CONSTANTS FOR 1 ATM NITROGEN BATH GAS   
_____________________________________________________________

  Temp       DS         DH         kf       kr        Keq
   (K)  (cal/mol K) (kcal/mol)     --- (mol,cm3,s) ---
_____________________________________________________________
   298     -40.8       -88.3    9.36E+12  6.29E-48  1.49E+60
   300     -40.9       -88.3    9.36E+12  1.57E-47  5.97E+59
   400     -41.7       -88.6    9.33E+12  1.49E-31  6.26E+43
   500     -42.0       -88.7    9.25E+12  5.75E-22  1.61E+34
  1000     -41.6       -88.3    7.08E+12  5.29E-03  1.34E+15
  1500     -40.7       -87.2    1.87E+12  2.34E+03  7.96E+08
  2000     -40.0       -85.9    1.61E+11  2.18E+05  7.41E+05
  2500     -39.3       -84.4    1.79E+10  1.41E+06  1.27E+04
  3000     -38.7       -82.9    1.95E+09  2.11E+06  9.20E+02
_____________________________________________________________



        RATE CONSTANTS FOR 10 ATM NITROGEN BATH GAS   
_____________________________________________________________

  Temp       DS         DH         kf       kr        Keq
   (K)  (cal/mol K) (kcal/mol)     --- (mol,cm3,s) ---
_____________________________________________________________
   298     -40.8       -88.3    9.39E+12  6.31E-48  1.49E+60
   300     -40.9       -88.3    9.39E+12  1.57E-47  5.97E+59
   400     -41.7       -88.6    9.37E+12  1.50E-31  6.26E+43
   500     -42.0       -88.7    9.33E+12  5.80E-22  1.61E+34
  1000     -41.6       -88.3    8.11E+12  6.07E-03  1.34E+15
  1500     -40.7       -87.2    4.14E+12  5.20E+03  7.96E+08
  2000     -40.0       -85.9    7.16E+11  9.66E+05  7.41E+05
  2500     -39.3       -84.4    9.37E+10  7.38E+06  1.27E+04
  3000     -38.7       -82.9    1.41E+10  1.53E+07  9.20E+02
_____________________________________________________________
[ Rate coefficient format | Chemkin file | Thermo data | Main menu ]