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J Phys Chem A. 2011 Apr 21;115(15):3475-9. doi: 10.1021/jp104287p. Epub 2011 Mar 30.

Application of the QSPR approach to the boiling points of azeotropes.

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  • 1Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States. katritzky@chem.ufl.edu

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.

PMID:
21449551
DOI:
10.1021/jp104287p
[PubMed - indexed for MEDLINE]
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