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

Citation

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

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Lee, J.; Bozzelli, J.W.
Title:   Thermochemical and kinetic analysis of the allyl radical with O2 reaction system
Journal:   Proc. Combust. Inst.
Volume:   30
Page(s):   1015 - 1022
Year:   2005
Reference type:   Journal article
Squib:   2005LEE/BOZ1015-1022

Reaction:   ·CH2CH=CH2 + O2CH2=CHCHO + ·OH
Reaction order:   2
Temperature:   298 - 2000 K
Pressure:  1.01 bar
Rate expression:   1.68x10-14 [cm3/molecule s] (T/298 K)1.81 e-7573 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Reaction potential energy surface was studied using quantum chemistry, product pathways were analyzed, and rate constants were calculated using QRRK / master equation method. Rate constants were calculated for a wide range of temperatures; Arrhenius expressions for the pressure of 1 atm are given in a table in the Supplementary Data (online). The expression given for the current channel seems to be in error (misprint) because the corresponding 298 K value does not agree with that given in the Supplementary Data table (8.55E-05 cm3 mol-1 s-1).

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
298 7.90E-16
300 8.16E-16
400 2.93E-15
500 6.93E-15
600 1.31E-14
700 2.14E-14
800 3.21E-14
900 4.51E-14
1000 6.04E-14
1100 7.80E-14
1200 9.78E-14
1300 1.20E-13
1400 1.44E-13
1500 1.70E-13
1600 1.99E-13
1700 2.30E-13
1800 2.62E-13
1900 2.97E-13
2000 3.34E-13