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Molecular geometry and melting point related properties / Bo Lian in Industrial & engineering chemistry research, Vol. 51 N° 51 (Décembre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 51 (Décembre 2012) . - pp. 16750–16754 Titre : Molecular geometry and melting point related properties Type de document : texte imprimé Auteurs : Bo Lian, Auteur ; Samuel H. Yalkowsky, Auteur Année de publication : 2012 Article en page(s) : pp. 16750–16754 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Molecular  geometry Résumé : Melting point and melting-related properties are important in many fields of research. However, they are relatively hard to predict. In this study, an intuitive and simple model, which integrates both additive group contribution values and nonadditive molecular geometric descriptors, has been developed for the estimation of the total enthalpy and entropy of melting as well as the melting point. This model is evaluated using the available reported values of 557 structurally diverse compounds from various molecular shape families. The predicted values are in good agreement with the experimental values of all 3 properties studied. The average absolute errors for the estimation of enthalpy and entropy of melting are 1.80 kJ/mol, 7.09 J/K mol, respectively. The average absolute error for predicting the melting point is 23.14 K, which is much less than that of the well-known EPI Suite program (60.29 K). ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie302574y [article] Molecular geometry and melting point related properties [texte imprimé] / Bo Lian, Auteur ; Samuel H. Yalkowsky, Auteur . - 2012 . - pp. 16750–16754. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 51 (Décembre 2012) . - pp. 16750–16754 Mots-clés : Molecular  geometry Résumé : Melting point and melting-related properties are important in many fields of research. However, they are relatively hard to predict. In this study, an intuitive and simple model, which integrates both additive group contribution values and nonadditive molecular geometric descriptors, has been developed for the estimation of the total enthalpy and entropy of melting as well as the melting point. This model is evaluated using the available reported values of 557 structurally diverse compounds from various molecular shape families. The predicted values are in good agreement with the experimental values of all 3 properties studied. The average absolute errors for the estimation of enthalpy and entropy of melting are 1.80 kJ/mol, 7.09 J/K mol, respectively. The average absolute error for predicting the melting point is 23.14 K, which is much less than that of the well-known EPI Suite program (60.29 K). ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie302574y