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Accessibility information
Author(s):   Wang, Q. D.; Wang, X. J.; Kang, G. J.
Title:   An application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of hydrogen with methyl esters at the methoxy group
Journal:   Comput. Theor. Chem.
Volume:   1027
Page(s):   103 - 111
Year:   2014
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2014WAN/WAN103-111

Reaction:   Methyl pentanoate + → CH3CH2CH2CH2C(O)OCH2· + H2
Reaction order:   2
Temperature:   300 - 2500 K
Rate expression:   3.94x10-12 [cm3/molecule s] (T/298 K)2.10 e-31045 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.57E-17
400 6.45E-16
500 6.67E-15
600 3.39E-14
700 1.14E-13
800 2.94E-13
900 6.33E-13
1000 1.20E-12
1100 2.05E-12
1200 3.27E-12
1300 4.91E-12
1400 7.04E-12
1500 9.73E-12
1600 1.30E-11
1700 1.70E-11
1800 2.16E-11
1900 2.70E-11
2000 3.32E-11
2100 4.02E-11
2200 4.80E-11
2300 5.67E-11
2400 6.64E-11
2500 7.70E-11