Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


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

More...


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©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.

View full bibliographic record.


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