QSPR models based on molecular mechanics and quantum chemical calculations. 2. Thermodynamic properties of alkanes, alcohols, polyols, and ethers

Jane Dannow Dyekjær, Svava Osk Jonsdottir

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Quantitative Structure-Property Relationship (QSPR) models for prediction of various thermodynamic properties of simple organic compounds have been developed. A number of new descriptors are proposed and used alongside with descriptors available within the Codessa program. An important feature in this work has been to include the most probable molecular conformers in the model development and thus account for the conformational flexibility of the molecules. The models cover the properties boiling points, melting points, enthalpies of vaporization, enthalpies of fusion, and liquid densities for alkanes, alcohols, diols, ethers, and oxyalcohols, including cyclic alkanes and alcohols. Several good models, having good predictability, have been developed. To enhance the applicability of the QSPR models, simpler expressions for each descriptor have also been developed. This allows for the prediction of the physical properties by knowledge of the molecular constitution only.
Original languageEnglish
JournalIndustrial & Engineering Chemistry Research
Volume42
Issue number18
Pages (from-to)4241-4259
ISSN0888-5885
Publication statusPublished - 2003

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