Kinetics Database Logo     Home
©NIST, 2022
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article



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

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Belisario-Lara, D.; Mebel, A.M.; Kaiser, R.I.
Title:   Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates Ill: Butylbenzene Isomers (n-, s-, and t-C14H10)
Journal:   J. Phys. Chem. A
Volume:   122
Page(s):   3980 - 4001
Year:   2018
Reference type:   Journal article
Squib:   2018BEL/MEB3980-4001

Reaction:   C2H4 + Phenyl → 2-phenylethyl
Reaction order:   2
Temperature:   300 - 1500 K
Pressure:  4.00E-2 - 30.40 bar
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
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 RRKM and master equation. Non-Arrhenius expressions are presented for individual pressures (30 Torr - 100 atm).

View full bibliographic record.