Kinetics Database Logo     Home
©NIST, 2023
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article



Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

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:   cis-2-methyl-5-hydroperoxy-2,5-dihydro-furan-2-yloxy → cis-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   4.6x1010 [s-1] (T/298 K)0.49 e-57739 [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 4.08E0
400 1.53E3
500 5.51E4
600 6.10E5
700 3.43E6
800 1.27E7
900 3.52E7
1000 8.02E7
1100 1.58E8
1200 2.79E8
1300 4.53E8
1400 6.88E8
1500 9.91E8
1600 1.37E9
1700 1.82E9
1800 2.34E9
1900 2.95E9
2000 3.63E9
2100 4.39E9
2200 5.21E9
2300 6.11E9
2400 7.08E9
2500 8.11E9