Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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Record number 422991
Title Solvation thermodynamics and the physical-chemical meaning of the constant in Abraham solvation equations
Author(s) Noort, P.C.M. van
Source Chemosphere 87 (2012)2. - ISSN 0045-6535 - p. 125 - 131.
DOI http://dx.doi.org/10.1016/j.chemosphere.2011.11.073
Department(s) Aquatic Ecology and Water Quality Management
WIMEK
Publication type Refereed Article in a scientific journal
Publication year 2012
Keyword(s) free-energy relationship - organic solutes - partition constant - 298 k - bioconcentration factor - stationary-phase - ionic liquids - lfer analysis - enthalpy - gases
Abstract braham solvation equations find widespread use in environmental chemistry. Until now, the intercept in these equations was determined by fitting experimental data. To simplify the determination of the coefficients in Abraham solvation equations, this study derives theoretical expressions for the value of the intercept for various partition processes. To that end, a modification of the description of the Ben-Naim standard state into the van der Waals volume is proposed. Differences between predicted and fitted values of the Abraham solvation equation intercept for the enthalpy of solvation, the entropy of solvation, solvent-water partitioning, air-solvent partitioning, partitioning into micelles, partitioning into lipid membranes and lipids, and chromatographic retention indices are comparable to experimental uncertainties in these values.
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