Application of the conductor-like screening model for real solvents for prediction of the aqueous solubility of chlorobenzenes depending on temperature and salinity

Sylwia Oleszek-Kudlak, Mariusz Grzegorz Grabda, Etsuro Shibata, Frank Eckert, Takashi Nakamura

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The conductor-like screening model for real solvents (COSMO-RS) is applied to the prediction of the aqueous solubility of chlorobenzenes (CBZs) in a liquid-liquid and liquid-solid equilibrium. The solubilities of CBZs at temperatures ranging from 5 to 60°C are reported, and the enthalpies of solution are derived from van't Hoff plots. The salting effect of 12 chlorobenzenes is determined for sodium, potassium, and calcium solutions at concentrations ranging from 0.01 to 3.5 mol/L. A new experimental aqueous solubility value is given for the isotopic labeled 1,2,4-trichlorobenzene determined at 25°C by the generator column procedure. The COSMO-RS method presented in this study can be useful to estimate the magnitude of the salt effect and temperature influence on the behavior of any chlorobezene under environmental conditions.

Original languageEnglish
Pages (from-to)1368-1375
Number of pages8
JournalEnvironmental Toxicology and Chemistry
Volume24
Issue number6
DOIs
Publication statusPublished - 2005 Jun 1
Externally publishedYes

Keywords

  • Chlorobenzenes
  • COSMO-RS
  • Generator column
  • Salinity
  • Solubility

ASJC Scopus subject areas

  • Environmental Science(all)
  • Environmental Chemistry
  • Toxicology
  • Health, Toxicology and Mutagenesis

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