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):   Matheu, D.M.; Green, W.H.; Grenda, J.M.
Title:   Capturing pressure-dependence in automated mechanism generation: Reactions through cycloalkyl intermediates
Journal:   Int. J. Chem. Kinet.
Volume:   35
Page(s):   95 - 119
Year:   2003
Reference type:   Journal article
Squib:   2003MAT/GRE95-119

Reaction:   CyclobutylCH2=CHCH2CH2·
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   5.49x1012 [s-1] (T/298 K)0.79 e-108366 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   Rate expressions derived from transition states from CBS-Q calculations of Sumathi.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 7.49E-7
400 4.90E-2
500 3.95E1
600 3.52E3
700 8.85E4
800 1.01E6
900 6.76E6
1000 3.13E7
1100 1.10E8
1200 3.17E8
1300 7.78E8
1400 1.69E9
1500 3.32E9