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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≡CCHOC2H2 + CO
Reaction order:   1
Temperature:   953 - 1262 K
Rate expression:   4.57x1014 [s-1] e-361121 [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]
953 7.36E-6
975 2.06E-5
1000 6.27E-5
1025 1.81E-4
1050 4.96E-4
1075 1.30E-3
1100 3.25E-3
1125 7.82E-3
1150 1.81E-2
1175 4.04E-2
1200 8.73E-2
1225 1.83E-1
1250 3.71E-1
1262 5.17E-1