| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 2487903 | Journal of Pharmaceutical Sciences | 2006 | 57 Pages |
Abstract
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°.
Keywords
Related Topics
Health Sciences
Pharmacology, Toxicology and Pharmaceutical Science
Drug Discovery
Authors
Akash Jain, Samuel H. Yalkowsky,