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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:   O2 + 2-phenylethyl → Styrene + HO2
Reaction order:   2
Temperature:   300 - 2000 K
Rate expression:   2.88x10-12 [cm3/molecule s] e-64021 [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) [cm3/molecule s]
300 2.05E-23
400 1.26E-20
500 5.91E-19
600 7.69E-18
700 4.81E-17
800 1.90E-16
900 5.54E-16
1000 1.30E-15
1100 2.63E-15
1200 4.71E-15
1300 7.71E-15
1400 1.18E-14
1500 1.70E-14
1600 2.34E-14
1700 3.11E-14
1800 4.00E-14
1900 5.00E-14
2000 6.13E-14