Abstract
Physical properties of organic compounds, needed to estimate various bioactivities, have to be estimated in many cases, due to insufficient literature data. A brief survey of several methods, used in various fields, is presented: group contribution methods like UNIFAC, topological methods like DARC, autocorrelation methods like the Moreau contribution. An advanced multifunctional autocorrelation method, MAM, is compared, for 186 compounds comprising hydrocarbons and alcohols, with the two others types of methods. MAM then was tested on 66 other oxygenated compounds.
Résumé
Les propriétés physiques des composés organiques, nécessaires pour estimer leur bioactivité, doivent être estimées dans de nombreux cas, du fait de l’insuffisance de données. Une brève revue de plusieurs méthodes, utilisées dans des domaines variés, est présentée: des méthodes de contribution de groupes telle UNIFAC, des méthodes topologiques telle DARC, des méthodes d’autocorrélation telle celle de Moreau. Une méthode d’autocorrélation améliorée multifonctionnelle MAM, est comparée, sur 186 composés comprenant hydrocarbures et alcools, avec les deux autres types de méthodes. La méthode a été ensuite testée sur 66 composés oxygénés.
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Chastrette, M., Cretin, D. (1998). Estimation of Physical Properties of Organic Compounds. A Comparison of Methods in the Case of Vapor Pressure Estimation. In: Caliste, JP., Truyol, A., Westbrook, J.H. (eds) Thermodynamic Modeling and Materials Data Engineering. Data and Knowledge in a Changing World. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-72207-3_9
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DOI: https://doi.org/10.1007/978-3-642-72207-3_9
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