Estimation of Solubility of Organic Compounds in 1-Octanol

An Li, Sirirat Pinsuwan, Samuel H. Yalkowsky

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Abstract

Five methods were evaluated for their ability to estimate the solubility of organic compounds in 1-octanol. OCTASOL is a modified group contribution method developed in this study. Another proposed method uses the product of octanol-water partition coefficient (Kow) and water solubility (Sw) as the approximate of octanol solubility. The average absolute error of the estimate obtained from using OCTASOL is 0.25 log units for the training set (N = 180), and 0.29 log units for a test set (N = 10). When the KowSw method is used, the error is 0.29 log units (N = 124). Three other approaches (ideal solubility, regular solution theory, and UNIFAC) are also evaluated. Their average absolute errors are 0.85 (N = 209), 0.58 (N = 174), and 0.31 (N = 131) log units, respectively.

Original languageEnglish (US)
Pages (from-to)915-920
Number of pages6
JournalIndustrial and Engineering Chemistry Research
Volume34
Issue number3
DOIs
StatePublished - Mar 1 1995

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ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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