Aqueous solubility, effects of salts on aqueous solubility, and partitioning behavior of hexafluorobenzene: Experimental results and COSMO-RS predictions
authors Schroder, B; Freire, MG; Varanda, FR; Marrucho, IM; Santos, LMNBF; Coutinho, JAP
nationality International
journal CHEMOSPHERE
author keywords Hexafluorobenzene; Aqueous solubility; Setschenow constant; Hofmeister series; COSMO-RS; Salt effects
keywords ORGANIC-COMPOUNDS; SCREENING MODEL; REAL SOLVENTS; WATER; CHLOROBENZENES; HYDROCARBONS; TEMPERATURE; COEFFICIENT; CHEMICALS; SALINITY
abstract The aqueous solubility of hexafluorobenzene has been determined, at 298.15 K, 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 sigma-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. (C) 2011 Elsevier Ltd. All rights reserved.
publisher PERGAMON-ELSEVIER SCIENCE LTD
issn 0045-6535
year published 2011
volume 84
issue 4
beginning page 415
ending page 422
digital object identifier (doi) 10.1016/j.chemosphere.2011.03.055
web of science category Environmental Sciences
subject category Environmental Sciences & Ecology
unique article identifier WOS:000292716000008
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