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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:   3-Pentynal → 2-Methylfuran
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.84x109 [s-1] (T/298 K)0.98 e-225099 [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 1.19E-30
400 9.90E-21
500 9.32E-15
600 9.26E-11
700 6.78E-8
800 9.73E-6
900 4.69E-4
1000 1.05E-2
1100 1.35E-1
1200 1.15E0
1300 7.04E0
1400 3.35E1
1500 1.30E2
1600 4.28E2
1700 1.23E3
1800 3.15E3
1900 7.33E3
2000 1.57E4
2100 3.14E4
2200 5.91E4
2300 1.05E5
2400 1.79E5
2500 2.93E5