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Aquafac: Aqueous Functional Group Activity Coefficients

 

作者: P. Myrdal,   G.H. Ward,   P. Simamora,   S.H. Yalkowsky,  

 

期刊: SAR and QSAR in Environmental Research  (Taylor Available online 1993)
卷期: Volume 1, issue 1  

页码: 53-61

 

ISSN:1062-936X

 

年代: 1993

 

DOI:10.1080/10629369308028816

 

出版商: Taylor & Francis Group

 

关键词: Activity coefficient;solubility;group contribution;AQUAFAC

 

数据来源: Taylor

 

摘要:

AQUAFAC, a new group contribution method for estimating aqueous activity coefficients, has been applied to a large set of organic compounds. The current work introduces 27 new group values for hydrocarbon, halogen, and non-hydrogen bond donating oxygen groups. Group values (q-values) have been derived from a data set of 621 compounds representing over 1700 individual solubility values. No correction factors were used in generating the current group values. AQUAFAC was found to give acceptable results when applied to some environmentally important compounds.

 

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