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-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl → trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.56x108 [s-1] (T/298 K)3.19 e-50208 [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 2.89E-1
400 1.11E2
500 4.63E3
600 6.20E4
700 4.27E5
800 1.92E6
900 6.47E6
1000 1.77E7
1100 4.16E7
1200 8.67E7
1300 1.65E8
1400 2.91E8
1500 4.84E8
1600 7.64E8
1700 1.16E9
1800 1.69E9
1900 2.40E9
2000 3.31E9
2100 4.47E9
2200 5.91E9
2300 7.67E9
2400 9.80E9
2500 1.23E10