Additivity methods for prediction of thermochemical properties. The Laidler method revisited. 2. Hydrocarbons including substituted cyclic compounds

作者：Santos Rui C; Leal Joao P^*; Martinho Simoes Jose A

来源：Journal of Chemical Thermodynamics, 2009, 41(12): 1356-1373.

DOI：10.1016/j.jct.2009.06.013

• Additivity methods
• Enthalpy of atomization
• Enthalpy of formation
• Hydrocarbons
• Extended Laidler scheme
• ELBA method

A revised parameterization of the extended Laidler method for predicting standard molar enthalpies of atomization and standard molar enthalpies of formation at T = 298.15 K for several families of hydrocarbons (alkanes, alkenes, alkynes, polyenes, poly-ynes, cycloalkanes, substituted cycloalkanes, cycloalkenes. substituted cycloalkenes, benzene derivatives, and bi and polyphenyls) is presented. Data for a total of 265 gas-phase and 242 liquid-phase compounds were used for the calculation of the parameters. Comparison of the experimental values with those obtained using the additive scheme led to an average absolute difference of 0.73 kJ . mol(-1) for the gas-phase standard molar enthalpy of formation and 0.79 kJ . mol(-1) for the liquid-phase standard molar enthalpy of formation. The database used to establish the parameters was carefully reviewed by using, whenever possible, the original publications. A work-sheet to simplify the calculation of standard molar enthalpies of formation and standard molar enthalpies of atomization at T = 298.15 K based on the extended Laidler parameters defined in this paper is provided as supplementary material.

• 出版日期2009-12