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Accessibility information
Author(s):   Chou, Y. C.
Title:   A Theoretical Investigation of the Decomposition Reactions of Ethyl Formate in the S-0 State
Journal:   J. Chin. Chem. Soc.
Volume:   59
Page(s):   1528 - 1536
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012CHO1528-1536

Reaction:   HC(O)OC2H5HCOOH + C2H4
Reaction order:   2
Temperature:   650 - 1000 K
Rate expression:   2.56x1013 [cm3/molecule s] e-194682 [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. Arrhenius expressions are given separately for two reaction routes resulting in the same products.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
650 5.80E-3
675 2.20E-2
700 7.61E-2
725 2.41E-1
750 7.07E-1
775 1.94E0
800 4.98E0
825 1.21E1
850 2.78E1
875 6.12E1
900 1.29E2
925 2.60E2
950 5.06E2
975 9.52E2
1000 1.74E3