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-5-hydroxy-2-methyl-2-hydroperoxy-4,5-dihydro-furan-5-yl → trans-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.68x1010 [s-1] (T/298 K)0.68 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 9.03E-12
400 2.28E-6
500 4.12E-3
600 6.25E-1
700 2.30E1
800 3.47E2
900 2.89E3
1000 1.59E4
1100 6.45E4
1200 2.08E5
1300 5.64E5
1400 1.33E6
1500 2.81E6
1600 5.41E6
1700 9.68E6
1800 1.63E7
1900 2.59E7
2000 3.95E7
2100 5.80E7
2200 8.22E7
2300 1.13E8
2400 1.52E8
2500 2.00E8