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