Comparison of Two Methods for Predicting Aqueous Solubility

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 6, 2001, Pages 1531-1534

  Peterson, Debra L ^a   Yalkowsky, Samuel H ^a  

^a UNIVERSITY OF ARIZONA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

ROOT-MEAN-SQUARE ERROR (RMSE);

COMPUTER SOFTWARE; CRYSTAL STRUCTURE; DATABASE SYSTEMS; MELTING;

SOLUBILITY;

EID: 0035526154     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci010298s     Document Type: Article

References (12)

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3. Klopman, G.; Zhu, H. Estimation of the aqueous solubility of organic molecules by the group contribution approach. J. Chem. Inf. Comput. Sci. 2001, 41(2), 439-445.
4. Yalkowsky, S. H.; Solubility and solubilization in aqueous media; Oxford University Press: New York, 1999.
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9. Heekman D. ClogP for windows version 2.0.0b; Biobyte Corp.: 1995-1997.
10. Simamora, P.; Yalkowsky, S. H.; Group contribution methods for predicting the melting points and boiling points of aromatic compounds. Ind. Eng. Chem. Res. 1994, 33, 1405-1409.
11. Krzyzaniak, J. F.; Myrdal, P. B.; Simamora, P.; Yalkowsky, S. H. Boiling point and melting point prediction for non-hydrogen bonding compounds. Ind. Eng. Chem. Res. 1995, 34, 2531-2535.
12. Aquasol Database; University of Arizona, Tucson, AZ, 2001.