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©NIST, 2013
Accessibility information
Author(s):   Guerra, N.C.L.; Huerta, J.C.L.; Lorgeoux, C.; Michels, R.; Fournet, R.; Sirjean, B.; Randi, A.; Bounaceur, R.; Burkle-Vitzthum, V.
Title:   Thermal cracking of n-butylbenzene at high pressure: Experimental study and kinetic modelling
Journal:   J. Anal. Appl.Pyrolsis
Volume:   133
Page(s):   234 - 245
Year:   2018
Reference type:   Journal article
Squib:   2018GUE/HUE234-245

Reaction:   1-phenylbutyl → Styrene + ·C2H5
Reaction order:   1
Temperature:   473 - 673 K
Rate expression:   5.32x1014 [s-1] (T/298 K)0.26 e-152172 [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. The range of temperatires used in transition state theory calculations is not stated. The temperature boundaries quoted here are those between which kinetic modeling of thermal cracking of n-butylbenzene was performed in this article.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
473 9.40E-3
475 1.11E-2
500 7.70E-2
525 4.46E-1
550 2.20E0
575 9.46E0
600 3.60E1
625 1.23E2
650 3.84E2
673 1.01E3