Quantitative Structure−Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers

Quantitative Structure−Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers

A new quantitative structure−property relationship (QSPR) five-parameter correlation (R 2 = 0.946) of molar glass transition temperatures (T g /M) for a diverse set of 88 polymers is developed with the Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA) program. The descripto...

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Veröffentlicht in:Journal of Chemical Information and Computer Sciences 1998-03, Vol.38 (2), p.300-304
Hauptverfasser: Katritzky, Alan R, Sild, Sulev, Lobanov, Victor, Karelson, Mati
Format: Artikel
Sprache:eng
Schlagworte:
Chemical structures
Computerized information storage and retrieval
Polymers
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Zusammenfassung:A new quantitative structure−property relationship (QSPR) five-parameter correlation (R 2 = 0.946) of molar glass transition temperatures (T g /M) for a diverse set of 88 polymers is developed with the Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA) program. The descriptors are all calculated directly from the molecular structure, and the approach given is applicable, in principle, to all linear polymers of regular structure.
ISSN:0095-2338
1549-960X
DOI:10.1021/ci9700687