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©NIST, 2013
Accessibility information
Author(s):   Altarawneh, M.; Dlugogorski, B. Z.; Kennedy, E. M.; Mackie, J. C.
Title:   Theoretical investigation into the low-temperature oxidation of ethylbenzene
Journal:   Proc. Combust. Inst.
Volume:   34
Page(s):   315 - 323
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013ALT/DLU315-323

Reaction:   2-phenylethyl peroxy radical → Phenylethanal + ·OH
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   4.84x1012 [s-1] (T/298 K)0.81 e-170447 [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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.02E-17
400 3.39E-10
500 1.15E-5
600 1.24E-2
700 1.85E0
800 8.00E1
900 1.52E3
1000 1.61E4
1100 1.12E5
1200 5.69E5
1300 2.26E6
1400 7.40E6
1500 2.08E7
1600 5.14E7
1700 1.15E8
1800 2.35E8
1900 4.47E8
2000 7.99E8