NIST Chemical Kinetics Database

Author(s):   Xu, Z.F.; Xu, K.; Lin, M.C.
Title:   Thermal Decomposition of Ethanol. 4. Ab Initio Chemical Kinetics for Reactions of H Atoms with CH3CH2O and CH3CHOH Radicals
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   3509 - 3522
Year:   2011
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011XU,/XU,3509-3522

Reaction:   C₂H₅OH → C₂H₄ + H₂O
Reaction order:   2
Temperature:   500 - 1500 K
Rate expression:   2.55x10¹⁵ [cm³/molecule s] (T/298 K)^-23.41 e^{-365246 [J/mole]/RT}
Category: Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is low pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory, RRKM, and master equation analysis.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
500	9.76E-29
600	3.13E-24
700	2.95E-21
800	3.31E-19
900	9.37E-18
1000	1.05E-16
1100	6.10E-16
1200	2.22E-15
1300	5.69E-15
1400	1.12E-14
1500	1.81E-14