Estimation of melting points of organic compounds-II

✍ Scribed by Akash Jain; Samuel H. Yalkowsky

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 385 KB
• Volume: 95
• Category: Article
• ISSN: 0022-3549
• DOI: 10.1002/jps.20634

✦ Synopsis

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 30.18. ß 2006