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-hydroxy-3-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl → trans-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   9.29x109 [s-1] (T/298 K)1.45 e-29288 [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 7.46E4
400 2.13E6
500 1.71E7
600 7.22E7
700 2.09E8
800 4.76E8
900 9.21E8
1000 1.59E9
1100 2.51E9
1200 3.72E9
1300 5.23E9
1400 7.07E9
1500 9.24E9
1600 1.18E10
1700 1.46E10
1800 1.78E10
1900 2.13E10
2000 2.52E10
2100 2.94E10
2200 3.40E10
2300 3.89E10
2400 4.41E10
2500 4.96E10