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Author(s):   Davis, A. C.; Sarathy, S. M.
Title:   Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   7670 - 7685
Year:   2013
Reference type:   Journal article
Squib:   2013DAV/SAR7670-7685

Reaction:   4-Pentyn-2-one2-Methylfuran
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   7.75x109 [s-1] (T/298 K)1.02 e-228028 [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 rate constants were calculated using transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.55E-30
400 1.75E-20
500 1.98E-14
600 2.23E-10
700 1.79E-7
800 2.74E-5
900 1.40E-3
1000 3.27E-2
1100 4.36E-1
1200 3.81E0
1300 2.40E1
1400 1.17E2
1500 4.62E2
1600 1.55E3
1700 4.51E3
1800 1.17E4
1900 2.76E4
2000 5.99E4
2100 1.21E5
2200 2.30E5
2300 4.13E5
2400 7.09E5
2500 1.17E6