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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:   trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → 2-methylene-3-furanol + HO2
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.51x1012 [s-1] (T/298 K)1.24 e-122173 [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 1.89E-9
400 5.62E-4
500 1.15E0
600 1.93E2
700 7.74E3
800 1.26E5
900 1.12E6
1000 6.54E6
1100 2.80E7
1200 9.49E7
1300 2.69E8
1400 6.61E8
1500 1.45E9
1600 2.90E9
1700 5.36E9
1800 9.30E9
1900 1.53E10
2000 2.40E10
2100 3.61E10
2200 5.26E10
2300 7.43E10
2400 1.02E11
2500 1.37E11