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Aqueous solubility, effects of salts on aqueous solubility, and partitioning behavior of hexafluorobenzene: Experimental results and COSMO-RS predictions.
MedLine Citation:
PMID:  21507458     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The aqueous solubility of hexafluorobenzene has been determined, at 298.15K, using a shake-flask method with a spectrophotometric quantification technique. Furthermore, the solubility of hexafluorobenzene in saline aqueous solutions, at distinct salt concentrations, has been measured. Both salting-in and salting-out effects were observed and found to be dependent on the nature of the cationic/anionic composition of the salt. COSMO-RS, the Conductor-like Screening Model for Real Solvents, has been used to predict the corresponding aqueous solubilities at conditions similar to those used experimentally. The prediction results showed that the COSMO-RS approach is suitable for the prediction of salting-in/-out effects. The salting-in/-out phenomena have been rationalized with the support of COSMO-RS σ-profiles. The prediction potential of COSMO-RS regarding aqueous solubilities and octanol-water partition coefficients has been compared with typically used QSPR-based methods. Up to now, the absence of accurate solubility data for hexafluorobenzene hampered the calculation of the respective partition coefficients. Combining available accurate vapor pressure data with the experimentally determined water solubility, a novel air-water partition coefficient has been derived.
Authors:
Bernd Schröder; Mara G Freire; Fatima R Varanda; Isabel M Marrucho; Luís M N B F Santos; João A P Coutinho
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-4-18
Journal Detail:
Title:  Chemosphere     Volume:  -     ISSN:  1879-1298     ISO Abbreviation:  -     Publication Date:  2011 Apr 
Date Detail:
Created Date:  2011-4-21     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0320657     Medline TA:  Chemosphere     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2011 Elsevier Ltd. All rights reserved.
Affiliation:
Departamento de Química, CICECO, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal.
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