COMPUTER-AIDED PREDICTION OF SOLUBILITIES OF ORGANIC COMPOUNDS IN WATER
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概要
- 論文の詳細を見る
Computer-aided methods are applied to the development of an estimation method for aqueous solubilities of organic compounds. Multivariate linear regression models in terms of various molecular descriptors, in particular molecular size and polar descriptors, are examined. The proposed model has been tested by predicting the aqueous solubilities of about 500 organic compounds having diverse structures and functionalities. For the majority of compounds studied, good agreement between observed and estimated solubility is confirmed. This study gives new insight into the effect of atomic charges on the solubility of organic compounds in water.
- 社団法人 化学工学会の論文
- 1992-12-01
著者
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Suzuki Takahiro
Department Of Chemical Engineering Science Yokohama National University
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SUZUKI Tetsuo
Department of Chemical Engineering, Kyoto University
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Suzuki T
Department Of Chemical Engineering Kyoto University
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OHTAGUCHI Kazuhisa
Department of Chemical Engineering, Tokyo Institute of Technology
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KOIDE Kozo
Department of Chemical Engineering, Tokyo Institute of Technology
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Suzuki Tetsuo
Department Of Chemical Engineering Kyoto University
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Koide Kozo
Department Fo Chemical Engineering Tokyo Institute Of Technology
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Suzuki Takahiro
Department Of Anesthesiology Surugadai Nihon University Hospital
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Ohtaguchi K
Tokyo Inst. Technol. Tokyo Jpn
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Ohtaguchi Kazuhisa
Department Fo Chemical Engineering Tokyo Institute Of Technology
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