Calculation of the Enthalpy of Sublimation by the QSPR Method with the Use of a Fragment Approach

Calculation of the Enthalpy of Sublimation by the QSPR Method with the Use of a Fragment Approach The enthalpies of sublimation of organic compounds belonging to various classes were studied for the first time in terms of the fragment approach based on the QSPR (Quantitative Structure-Property Relationships) method. The applicability of this technique to calculation of this parameter was demonstrated and a model that makes it possible to predict the enthalpy of sublimation of compounds on the basis of descriptors taking into account the fragment composition of a molecule was suggested. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Applied Chemistry Springer Journals

Calculation of the Enthalpy of Sublimation by the QSPR Method with the Use of a Fragment Approach

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Publisher
Kluwer Academic Publishers-Plenum Publishers
Copyright
Copyright © 2003 by MAIK “Nauka/Interperiodica”
Subject
Chemistry; Chemistry/Food Science, general
ISSN
1070-4272
eISSN
1608-3296
D.O.I.
10.1023/B:RJAC.0000022438.70174.16
Publisher site
See Article on Publisher Site

Abstract

The enthalpies of sublimation of organic compounds belonging to various classes were studied for the first time in terms of the fragment approach based on the QSPR (Quantitative Structure-Property Relationships) method. The applicability of this technique to calculation of this parameter was demonstrated and a model that makes it possible to predict the enthalpy of sublimation of compounds on the basis of descriptors taking into account the fragment composition of a molecule was suggested.

Journal

Russian Journal of Applied ChemistrySpringer Journals

Published: Oct 3, 2004

References

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