Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols

2005 ◽  
Vol 50 (4) ◽  
pp. 1114-1124 ◽  
Author(s):  
Gennady N. Roganov ◽  
Pavel N. Pisarev ◽  
Vladimir N. Emel'yanenko ◽  
Sergey P. Verevkin
Keyword(s):  
Aliphatic Alcohols ◽  
Enthalpies Of Formation ◽  
Thermochemical Properties ◽  
Standard Enthalpies Of Formation

scholarly journals THE VALUES OF ΔfHo298.15 AND So298.15 OF THE RADICALS, FORMED BY THE ABSTRACTION OF H ATOM FROM THE p-BENZYLPHENOL AND DIMETHYL PHTHALATE

2021 ◽  
Author(s):  
Gregory Poskrebyshev
Keyword(s):  
Hydrogen Atom ◽  
Low Temperatures ◽  
Transfer Reaction ◽  
Enthalpies Of Formation ◽  
Thermochemical Properties ◽  
Dimethyl Phthalate ◽  
Chain Oxidation ◽  
Standard Enthalpies Of Formation ◽  
Stable Radicals

In the present work, the standard thermochemical properties of the most thermochemically stable radicals (p-Benzylenephenol and 1-Methyl-2-methylene phthalate), formed by abstraction of the hydrogen atom from the p-Benzylphenol and Dimethyl phthalate are determined using the results of B3LYP/6-311++G(d,p), M06-2X/6-311++G(d,p) and RO/CBS-4M calculations. The consistent values of the standard enthalpies of formation of these structures are determined using the corrected thermochemistry of the homodesmotic and atomization reactions. The values of the standard entropies of these compounds and the temperature dependencies of their thermochemical properties are also calculated in the present work. It is found that the H-transfer reaction of HO2 with p-Benzylenephenol is thermochemically favorable and can lead to the chain oxidation of p-Benzylenephenol at relatively low temperatures.

Standard enthalpies of formation of N,N´-(1,3-phenylene)bis(phthalimide) and N,N´-(1,3-phenylene)bis(phthalimide-5-carboxilic acid)

2021 ◽  
pp. 178861
Author(s):  
Karina Salas-López ◽  
Miguel A. García-Castro ◽  
Patricia Amador ◽  
Ana M. Herrera-González ◽  
Alberto Galicia-Aguilar ◽  
...  
Keyword(s):  
Enthalpies Of Formation ◽  
Standard Enthalpies Of Formation
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