Application of the QSPR Approach to the Boiling Points of Azeotropes

Application of the QSPR Approach to the Boiling Points of Azeotropes

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 in...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-04, Vol.115 (15), p.3475-3479
Hauptverfasser: Katritzky, Alan R, Stoyanova-Slavova, Iva B, Tämm, Kaido, Tamm, Tarmo, Karelson, Mati
Format: Artikel
Sprache:eng
Schlagworte:
A: Molecular Structure, Quantum Chemistry, General Theory
Distillation
Quantum Theory
Transition Temperature
Volatilization
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Zusammenfassung: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp104287p