NIST Chemical Kinetics Database

Author(s):   Sirjean, B.; Fournet, R.; Glaude, P. A.; Battin-Leclerc, F.; Wang, W. J.; Oehlschlaeger, M. A.
Title:   Shock Tube and Chemical Kinetic Modeling Study of the Oxidation of 2,5-Dimethylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   1371 - 1392
Year:   2013
Reference type:   Journal article
Squib:   2013SIR/FOU1371-1392

Reaction:   2-Methylfuran + ·CH₂CH=CH₂ → furan-2-yl methyl radical + CH₃CH=CH₂
Reaction order:   2
Temperature:   1000 - 2000 K
Rate expression:   3.87x10^-15 [cm³/molecule s] (T/298 K)^3.85 e^{-60124 [J/mole]/RT}
Category: Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
1000	2.97E-16
1100	8.26E-16
1200	2.00E-15
1300	4.32E-15
1400	8.56E-15
1500	1.57E-14
1600	2.73E-14
1700	4.50E-14
1800	7.10E-14
1900	1.08E-13
2000	1.59E-13