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 → ·CH₃ + (·)CH₂OH
Reaction order:   1
Temperature:   500 - 3000 K
Rate expression:   5.43x10¹⁹ [s^-1] (T/298 K)^-1.45 e^{-367433 [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	1.06E-19
600	2.03E-13
700	6.01E-9
800	1.33E-5
900	5.17E-3
1000	6.02E-1
1100	2.91E1
1200	7.31E2
1300	1.11E4
1400	1.13E5
1500	8.36E5
1600	4.80E6
1700	2.23E7
1800	8.70E7
1900	2.93E8
2000	8.70E8
2100	2.32E9
2200	5.65E9
2300	1.27E10
2400	2.66E10
2500	5.23E10
2600	9.75E10
2700	1.73E11
2800	2.95E11
2900	4.83E11
3000	7.64E11