NIST Chemical Kinetics Database

Author(s):   Villano, S.M.; Huynh, L.K.; Carstensen, H.H.; Dean, A.M.
Title:   High-Pressure Rate Rules for Alkyl + O-2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   13425 - 13442
Year:   2011
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011VIL/HUY13425-13442

Reaction:   C₂H₅OO· → CH₃CHO + ·OH
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   7.27x10¹⁰ [s^-1] (T/298 K)^2.63 e^{-154808 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
300	8.22E-17
400	9.60E-10
500	1.91E-5
600	1.53E-2
700	1.93E0
800	7.61E1
900	1.38E3
1000	1.44E4
1100	1.00E5
1200	5.17E5
1300	2.11E6
1400	7.12E6
1500	2.07E7