A Computer System for Obtaining Values of the Aqueous Solubility
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概要
- 論文の詳細を見る
We have developed CHEMCALC for getting values of the aqueous solubility through as many means as possible. Input data to and output data from the system are a chemical formula, and its log 1/S values, respectively. CHEMCALC does not recommend the best one among one or more values. The current system includes functions for (1) retrieval of observed values collected from the literature, (2) estimation from a structural formula, and (3) estimation from an observed P (P:the octanol-water partition coefficient). Our original estimation method affords the mean of the square of errors for about four hundred of substances was 0.41 in log 1/S (S:mol/L). CHEMCALC proved not always to be the best of three estimation methods from a structural formula but to be a good system for essential faults of a kind of atomic contribution methods.
- 山形大学の論文
- 1991-01-21
著者
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Suzuki Takahiro
Department Of Chemical Engineering Science Yokohama National University
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KUDO Yoshihiro
Department of Applied Physics, Faculty of Engineering, The University of Tokyo
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Kudo Yoshihiro
Department Of Electrical And Information Engineering Faculty Of Engineering Yamagata University Yone
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Suzuki Takahiro
Department Of Anesthesiology Surugadai Nihon University Hospital
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