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©NIST, 2013
Accessibility information
Author(s):   Chen, L.; Zhang, T. L.; Li, C. Y.; Wang, W. N.; Lu, J.; Wang, W. L.
Title:   Theoretical kinetic investigation of thermal decomposition of methylcyclohexane
Journal:   Comput. Theor. Chem.
Volume:   1026
Page(s):   38 - 45
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013CHE/ZHA38-45

Reaction:   Methylcyclohexane·CH3 + Cyclohexyl
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   1.95x1017 [s-1] (T/298 K)1.38 e-326177 [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]
298 1.31E-40
300 3.18E-40
400 7.46E-26
500 3.35E-17
600 2.06E-11
700 2.90E-7
800 3.84E-4
900 1.05E-1
1000 9.50E0
1100 3.83E2
1200 8.44E3
1300 1.17E5
1400 1.11E6
1500 7.94E6
1600 4.45E7
1700 2.05E8
1800 7.98E8
1900 2.71E9
2000 8.16E9