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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