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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:   HCCCH2O· → HC≡CCHO +
Reaction order:   1
Temperature:   953 - 1262 K
Rate expression:   4.37x1013 [s-1] e-139369 [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 1.00E6
975 1.49E6
1000 2.29E6
1025 3.45E6
1050 5.09E6
1075 7.38E6
1100 1.05E7
1125 1.48E7
1150 2.04E7
1175 2.78E7
1200 3.75E7
1225 4.98E7
1250 6.55E7
1262 7.44E7