title: Estimation of melting points of organic compounds-II.
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 degrees.
authors.affiliation: Department of Pharmaceutical Sciences, The University of Arizona, 1703, E. Mabel St. Tucson, Arizona 85721, USA. akash.jain@pharmacy.arizona.edu
authors.forename: Akash
authors.initials: A
authors.lastname: Jain
authors.forename: Samuel H
authors.initials: SH
authors.lastname: Yalkowsky
mesh_terms: D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D015203:Reproducibility of Results; D044366:Transition Temperature
chemical_list: D009930:Organic Chemicals