Estimation of Melting Points of Organic Compounds-II

• Published in: Journal of pharmaceutical sciences Vol. 95; no. 12; pp. 2562 - 2618
• Main Authors: Jain, Akash, Yalkowsky, Samuel H.
• Format: Journal Article
• Language: English
• Published: Hoboken Elsevier Inc 01.12.2006; Wiley Subscription Services, Inc., A Wiley Company; Wiley; American Pharmaceutical Association
• Subjects: Biological and medical sciences; crystalline; enthalpy; entropy; flexibility; General pharmacology; isolating carbon; Medical sciences; melting point; Models, Chemical; Organic Chemicals - chemistry; Pharmaceutical technology. Pharmaceutical industry; Pharmacology. Drug treatments; physical property; Reproducibility of Results; solubility; structure-property relationship; thermodynamic; Transition Temperature; melting point; flexibility; entropy; physical property; thermodynamic; crystalline; solubility; enthalpy; structure-property relationship; isolating carbon; Pharmaceutical technology; Solubility; Entropy; structure- property relationship; Carbon; Flexibility; Physical properties; Thermodynamics; Property structure relationship; Melting point; Physicochemical properties
• ISSN: 0022-3549; 1520-6017
• DOI: 10.1002/jps.20634

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°.