Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©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-butylbenzene + PhenylBenzene + 1-phenylbutyl
Reaction order:   2
Temperature:   473 - 673 K
Rate expression:   3.48x10-14 [cm3/molecule s] (T/298 K)3.62 e3598 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
473 4.62E-13
475 4.68E-13
500 5.38E-13
525 6.16E-13
550 7.02E-13
575 7.97E-13
600 9.01E-13
625 1.02E-12
650 1.14E-12
673 1.26E-12