Partition coefficients of ketones, phenols, aliphatic and aromatic acids, and esters in n-hexane/nitromethane

Central European Journal of Chemistry (Impact Factor: 1.33). 10/2011; 9(5):813-824. DOI: 10.2478/s11532-011-0060-4

ABSTRACT Liquid-liquid partition is used in sample preparation and in countercurrent and liquid-liquid chromatographic separations.
Partition coefficients are widely used in toxicology, environmental, and analytical chemistry. The K

determination procedure for the n-hexane/nitromethane system was optimized and partition coefficients for 99 ketones, esters and trimethylsilyl derivatives
of phenols, aliphatic and aromatic acids were determined. For 130 compounds, K

values were predicted using mathematical relationships between K

and other physicochemical and structural parameters.

KeywordsPartition coefficients–n-Hexane/nitromethane system–Structure-partitioning relationships

1 Follower
  • [Show abstract] [Hide abstract]
    ABSTRACT: Abraham descriptors for 40 phthalate esters have been calculated from a variety of experimental data, including water-solvent partition coefficients, high performance liquid chromatographic and gas chromatographic retention times. These descriptors can then be used to calculate a large number of physicochemical and biochemical properties of the esters; values are given for dinonyl phthalate as an example. Once the Abraham descriptors have been obtained for a given phthalate ester, no more than simple arithmetic is needed to calculate values of a huge range of properties. The 'three solubility method' yields data that are consistent for a particular physicochemical property, but not necessarily correct data. Previous literature values for air-water partition coefficients for the higher phthalates are likely to be incorrect by several orders of magnitude.
    Chemosphere 09/2014; 119C:871-880. DOI:10.1016/j.chemosphere.2014.08.035 · 3.50 Impact Factor
  • [Show abstract] [Hide abstract]
    ABSTRACT: An additional characteristic of organic compounds, the partition coefficients in the heterophase solvent system n-hexane-2,2,2-trifluoroethanol, is shown to be useful for refining the results of chromatographic and gas chromatography-mass spectrometric identification. This opportunity is the most important for compounds that were not yet characterized by either mass spectra or chromatographic retention indices.
    Russian Journal of General Chemistry 08/2012; 82(8). DOI:10.1134/S1070363212080105 · 0.42 Impact Factor