Journal of Chemical Thermodynamics, Vol.54, 250-253, 2012
Molecular geometry and boiling related thermodynamic properties
Boiling related thermodynamic properties are important parameters in research. In this study, a model integrating both additive groups and non-additive molecular geometric factors has been developed for the calculation of boiling enthalpy, entropy and temperature. The calculated values are in good agreement with the measured values of 470 compounds. This model provides a simple and accurate estimation of enthalpy of boiling, entropy of boiling and boiling temperatures with absolute average errors of 0.62 kJ/mol, 1.15 J/K . mol and 7.13 K respectively. (C) 2012 Elsevier Ltd. All rights reserved.
Keywords:Enthalpy of boiling;Entropy of boiling;Boiling temperature;Molecular geometric factor;Non-additive properties;Group contribution