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:   1
Temperature:   500 - 3000 K
Rate expression:   1.81x10¹¹ [s^-1] (T/298 K)^2.36 e^{-259811 [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 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) [s^-1]
500	4.43E-16
600	2.27E-11
700	5.57E-8
800	2.02E-5
900	2.05E-3
1000	8.46E-2
1100	1.81E0
1200	2.38E1
1300	2.13E2
1400	1.41E3
1500	7.36E3
1600	3.15E4
1700	1.15E5
1800	3.64E5
1900	1.03E6
2000	2.65E6
2100	6.26E6
2200	1.37E7
2300	2.83E7
2400	5.51E7
2500	1.02E8
2600	1.81E8
2700	3.09E8
2800	5.09E8
2900	8.13E8
3000	1.26E9