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Revised linear solvation energy relationship coefficients for the 77-phase McReynolds data set based on an updated set of solute descriptors

Abraham, MH; Ballantine, DS; Callihan, BK; (2000) Revised linear solvation energy relationship coefficients for the 77-phase McReynolds data set based on an updated set of solute descriptors. Journal of Chromatography A , 878 (1) 115 - 124.

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Abstract

Linear solvation energy relationship (LSER) coefficients for the 77-phase McReynolds data set have been recalculated using updated solute descriptors in the revised solvation equation: log SP = c(1) + r(1)R(2) + s(1)pi(2)(H) + a(1)Sigma alpha(2)(H) + b(1)Sigma beta(2)(H) + l(1) logL(16) These revised LSER coefficients are presented and classified by cluster analysis into groupings of stationary phases which have comparable solubility properties. It was found that the groupings were similar to those proposed by Abraham using the original solvation equation and that any dissimilarities were readily explainable by the grouping methods that were applied. Comparison of the original coefficients with the revised set also shows that several stationary phases which had a statistically insignificant b(1) value with the original equation now have significant b(1) values when utilizing the revised solvation equation. Published by Elsevier Science B.V

Type:Article
Title:Revised linear solvation energy relationship coefficients for the 77-phase McReynolds data set based on an updated set of solute descriptors
Additional information:Journal Article MAY 5 317TD Ballantine DS No Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA J CHROMATOGR A
Keywords:analysis, CLUSTER, COEFFICIENTS, COMPLEXATION, DESCRIPTORS, energy, EQUATION, GAS-LIQUID-CHROMATOGRAPHY, linear salvation energy relationships, LOG K-VALUES, May, Methods, SCALE, Science, SOLUBILITY, SOLUTE, SOLUTE DESCRIPTORS, SOLVATION, STATIONARY PHASES, TETRACHLOROMETHANE, USA, VALUES, VAPORS, Water
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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