Quantitative Structure–Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes

Quantitative structure–property relationship (QSPR) modeling of normal boiling point temperature (T az) and the composition (weight fraction, X 1w) of 176 binary azeotropic mixtures was performed using ensemble multiple linear regression analysis and fragment descriptors implemented in ISIDA softwar...

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Bibliographic Details
Published in:Industrial & engineering chemistry research 2011-12, Vol.50 (24), p.14162-14167
Main Authors: Solov’ev, Vitaly P, Oprisiu, Ioana, Marcou, Gilles, Varnek, Alexandre
Format: Article
Language:English
Subjects:
Azeotropes
Boiling points
Chemical Sciences
Computer programs
General Research
Industrial engineering
Joining
Mathematical models
Noise
Other
Software
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Summary:Quantitative structure–property relationship (QSPR) modeling of normal boiling point temperature (T az) and the composition (weight fraction, X 1w) of 176 binary azeotropic mixtures was performed using ensemble multiple linear regression analysis and fragment descriptors implemented in ISIDA software. The models have been validated in external 5-fold cross-validations procedure and on an additional test set of 24 azeotropes. The prediction errors (3–4 K for T az and 10–14 wt % for X 1w) are comparable with the noise in experimental data. A simple empirical relationship linking T az with boiling points of two molecular components of azeotrope has been suggested.
ISSN:0888-5885
1520-5045
DOI:10.1021/ie2018614