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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=CHCHO → C2H2 + HCO
Reaction order:   1
Temperature:   953 - 1262 K
Rate expression:   1.7x1014 [s-1] e-172213 [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 6.18E4
975 1.01E5
1000 1.72E5
1025 2.84E5
1050 4.60E5
1075 7.28E5
1100 1.13E6
1125 1.71E6
1150 2.56E6
1175 3.75E6
1200 5.42E6
1225 7.71E6
1250 1.08E7
1262 1.27E7