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Author(s):   Han, P.P.; Su, K.H.; Liu, Y.; Wang, Y.L.; Wang, X.; Zeng, Q.F.; Cheng, L.F.; Zhang, L.T.
Title:   Reaction Rate of Propene Pyrolysis
Journal:   J. Comput. Chem.
Volume:   32
Page(s):   2745 - 2755
Year:   2011
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011HAN/SU,2745-2755

Reaction:   C2H3C2H2 +
Reaction order:   1
Temperature:   200 - 2000 K
Rate expression:   9.43x1011 [s-1] (T/298 K)0.43 e-154773 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
200 3.01E-29
300 1.07E-15
400 6.59E-9
500 7.99E-5
600 4.28E-2
700 3.85E0
800 1.13E2
900 1.58E3
1000 1.31E4
1100 7.40E4
1200 3.15E5
1300 1.07E6
1400 3.08E6
1500 7.71E6
1600 1.72E7
1700 3.50E7
1800 6.59E7
1900 1.16E8
2000 1.94E8