Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


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

More...


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Sharath, N.; Reddy, K. P. J.; Arunan, E.
Title:   Thermal Decomposition of Propargyl Alcohol: Single Pulse Shock Tube Experimental and ab Initio Theoretical Study
Journal:   J. Phys. Chem. A
Volume:   118
Page(s):   5927 - 5938
Year:   2014
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2014SHA/RED5927-5938

Reaction:   HC≡CCH2OHCH2=CHCHO
Reaction order:   1
Temperature:   953 - 1262 K
Rate expression:   1.0x1015 [s-1] e-210874 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
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]
953 2.77E3
975 5.05E3
1000 9.67E3
1025 1.79E4
1050 3.23E4
1075 5.67E4
1100 9.70E4
1125 1.62E5
1150 2.64E5
1175 4.22E5
1200 6.62E5
1225 1.02E6
1250 1.54E6
1262 1.87E6