QSPR modeling of cycloalkanes properties by correlation weighting of extended graph valence shells

As base of the optimization of correlation weights of local graph invariants (OCWLGI) Morgan extended connectivity and graph valence shells as well as extended graph valence shells have been used. Scheme of extended graph valence shells values calculation has been described. Best OCWLGI models of cy...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2003-10, Vol.637 (1), p.37-42
Main Authors: Toropov, Andrey A., Nesterov, Igor V., Nabiev, Ozad M.
Format: Article
Language:English
Subjects:
Correlation weighting of local graph invariants
Cycloalkanes
Extended graph valence shells
Graph valence shells
Normal boiling points
Quantitative structure–property relationships
Viscosity (log η)
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Summary:As base of the optimization of correlation weights of local graph invariants (OCWLGI) Morgan extended connectivity and graph valence shells as well as extended graph valence shells have been used. Scheme of extended graph valence shells values calculation has been described. Best OCWLGI models of cycloalkanes normal boiling points as well as cycloalkanes viscosity values have been obtained with correlation weights of the extended graph valence shells.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(02)00741-8