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:   trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy → 4-hydroxy-2-methyl-5-hydroperoxy-4,5-dihydro-furan-4-yl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.01x1011 [s-1] (T/298 K)1.36 e-89956 [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 2.21E-5
400 2.69E-1
500 8.14E1
600 3.84E3
700 6.23E4
800 5.16E5
900 2.72E6
1000 1.04E7
1100 3.18E7
1200 8.12E7
1300 1.81E8
1400 3.63E8
1500 6.68E8
1600 1.14E9
1700 1.85E9
1800 2.85E9
1900 4.20E9
2000 5.99E9
2100 8.28E9
2200 1.12E10
2300 1.47E10
2400 1.89E10
2500 2.39E10