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QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

✍ Scribed by Toropov, Andrey ;Toropova, Alla ;Benfenati, Emilio

Book ID
111488108
Publisher
Walter de Gruyter GmbH
Year
2009
Tongue
English
Weight
149 KB
Volume
7
Category
Article
ISSN
2391-5420

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QSPR modeling of enthalpies of formation
QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors
✍ Andrey A. Toropov; Alla P. Toropova; Emilio Benfenati; Alberto Manganaro πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 77 KB

## Abstract A quantitative structure‐property relationship (QSPR) model for the prediction of gas‐phase enthalpy of formation has been developed, using as chemical information descriptors based on the SMART notation, which is an alternative to SMILES. The model is one‐variable equation. The SMART‐b