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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:   ·CH2CH=CO → CO + C2H3
Reaction order:   1
Temperature:   953 - 1262 K
Rate expression:   2.09x1014 [s-1] e-144934 [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 2.38E6
975 3.59E6
1000 5.62E6
1025 8.59E6
1050 1.29E7
1075 1.90E7
1100 2.74E7
1125 3.90E7
1150 5.46E7
1175 7.54E7
1200 1.03E8
1225 1.38E8
1250 1.84E8
1262 2.10E8