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 → 2-Methyl-4-furanol + HO2
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.88x1012 [s-1] (T/298 K)0.62 e-116315 [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 1.62E-8
400 2.23E-3
500 2.80E0
600 3.32E2
700 1.02E4
800 1.35E5
900 1.01E6
1000 5.12E6
1100 1.94E7
1200 5.90E7
1300 1.52E8
1400 3.43E8
1500 6.98E8
1600 1.30E9
1700 2.26E9
1800 3.70E9
1900 5.75E9
2000 8.58E9
2100 1.23E10
2200 1.72E10
2300 2.33E10
2400 3.08E10
2500 3.99E10