PMID: 11911706Mar 26, 2002Paper

The estimation of melting points and fusion enthalpies using experimental solubilities, estimated total phase change entropies, and mobile order and disorder theory

Journal of Chemical Information and Computer Sciences
James S ChickosPaul Ruelle

Abstract

Melting points and fusion enthalpies are predicted for a series of 81 compounds by combining experimental solubilities in a variety of solvents and analyzed according to the theory of mobile order and disorder (MOD) and using the total phase change entropy estimated by a group additivity method. The error associated in predicting melting points is dependent on the magnitude of the temperature predicted. An error of +/- 12 K (+/- 1 sigma) was obtained for compounds melting between ambient temperature and 350 K (24 entries). This error increased to +/- 23 K when the temperature range was expanded to 400 K (46 entries) and +/- 39 K for the temperature range 298-555 K (79 entries). Fusion enthalpies were predicted within +/- 2sigma of the experimental values (+/- 6.4 kJ mol(-1)) for 79 entries. The uncertainty in the fusion enthalpy did not appear dependent on the magnitude of the melting point. Two outliers, adamantane and camphor, have significant phase transitions that occur below room temperature. Estimates of melting temperature and fusion enthalpy for these compounds were characterized by significantly larger errors.

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Citations

Sep 3, 2013·International Journal of Pharmaceutics·Inès GanaIvo B Rietveld
Oct 13, 2006·Journal of Pharmaceutical Sciences·Akash Jain, Samuel H Yalkowsky
Jun 3, 2008·International Journal of Pharmaceutics·Parijat JainSamuel H Yalkowsky
Nov 22, 2008·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Fredrik L Nordström, Ake C Rasmuson
Jun 1, 2005·Journal of Chemical Information and Modeling·M KarthikeyanAndreas Bender
Nov 4, 2021·The Journal of Physical Chemistry. a·Stephen A StantonDavid E Hibbs

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