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Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals

The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the to...

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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Naef, Rudolf, Acree, William E.
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6152037/
https://ncbi.nlm.nih.gov/pubmed/28672839
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules22071059
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