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Author(s):   Villano, S.M.; Huynh, L.K.; Carstensen, H.H.; Dean, A.M.
Title:   High-Pressure Rate Rules for Alkyl + O-2 Reactions. 2. The Isomerization, Cyclic Ether Formation, and beta-Scission Reactions of Hydroperoxy Alkyl Radicals
Journal:   J. Phys. Chem. A
Volume:   116
Page(s):   5068 - 5089
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012VIL/HUY5068-5089

Reaction:   CH3CH2CH2CH(OOH)C(·)HCH3HO2 + (E)-2-C6H12
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   2.88x1012 [s-1] (T/298 K)0.37 e-62342 [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 with tunneling correction.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 4.04E1
400 2.32E4
500 1.07E6
600 1.40E7
700 8.81E7
800 3.53E8
900 1.04E9
1000 2.50E9
1100 5.12E9
1200 9.33E9
1300 1.55E10
1400 2.41E10
1500 3.53E10