Journal
JOURNAL OF PHARMACEUTICAL SCIENCES
Volume 95, Issue 12, Pages 2562-2618Publisher
ELSEVIER SCIENCE INC
DOI: 10.1002/jps.20634
Keywords
melting point; enthalpy; entropy; thermodynamic; solubility; structure-property relationship; physical property; crystalline; isolating carbon; flexibility
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A model for calculation of melting points of organic compounds from structure is described. The model utilizes additive, constitutive and nonadditive, constitutive molecular properties to calculate the enthalpy of melting and the entropy of melting, respectively. Application of the model to over 2200 compounds, including a number of drugs with complex structures, gives an average absolute error of 30.1 degrees. (c) 2006 Wiley-Liss, Inc.
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