title: Application of the QSPR approach to the boiling points of azeotropes.
abstract: CODESSA Pro derivative descriptors were calculated for a data set of 426 azeotropic mixtures by the centroid approximation and the weighted-contribution-factor approximation. The two approximations produced almost identical four-descriptor QSPR models relating the structural characteristic of the individual components of azeotropes to the azeotropic boiling points. These models were supported by internal and external validations. The descriptors contributing to the QSPR models are directly related to the three components of the enthalpy (heat) of vaporization.
authors: Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States. katritzky@chem.ufl.edu
authors: Alan R
authors: AR
authors: Katritzky
authors: Iva B
authors: IB
authors: Stoyanova-Slavova
authors: Kaido
authors: K
authors: Tämm
authors: Tarmo
authors: T
authors: Tamm
authors: Mati
authors: M
authors: Karelson
mesh_terms: D057168:Distillation; D011789:Quantum Theory; D044366:Transition Temperature; D014835:Volatilization