Linear solvation energy

Correlation methods discussed include basic mathematical and numerical techniques, and approaches based on reference substances, empirical equations, nomographs, group contributions, linear solvation energy relationships, molecular connectivity indexes, and graph theory. Chemical data correlation foundations in classical, molecular, and statistical thermodynamics are introduced. [Pg.232]

Linear Free Energy—Linear Solvation Energy Relationships. Linear free energy (LFER) and linear solvation energy (LSER) relationships are used to develop correlations between selected properties of similar compounds. These are fundamentally a collection of techniques whereby properties can be predicted from other properties for which linear dependency has been observed. Linear relationships include not only simple y = rax + b relationships, but also more compHcated expressions such as the Hammett equation (254) which correlates equiUbrium constants for ben2enes,... [Pg.254]

Kamlet-Taft Linear Solvation Energy Relationships. Most recent works on LSERs are based on a powerfiil predictive model, known as the Kamlet-Taft model (257), which has provided a framework for numerous studies into specific molecular thermodynamic properties of solvent—solute systems. This model is based on an equation having three conceptually expHcit terms (258). [Pg.254]

Trone, M. D., Khaledi, M. G. Statistical evaluation of linear solvation energy relationship models used to characterize chemical selectivity in micellar electrokinetic chromatography. J. Chromatogr. A 2000, 886, 245-257. [Pg.354]

Kamlet, M. J., Doherty, R. M., Carr, P., Abraham, M. H., Marcus, Y Taft, R. W. Linear solvation energy relationships. 46. An improved equation for correlation and prediction of octanol-water partition coefficients of organic non-electrolytes (including strong hydrogen bond donor solutes)./. Phys. Chem. 1988, 92, 5244-5255. [Pg.402]

LSER linear solvation energy relationship MLP molecular lipophilicity potential n mole number N neutral species... [Pg.759]

Li, J. and Carr, P., Characterization of polybutadiene-coated zirconia and comparison to conventional bonded phases by use of linear solvation energy relationships, Anal. Chem. Acta, 334(3), 239, 1996. [Pg.211]

Kamlet MJ, Dickinson C, Taft RW (1981) Linear solvation energy relationship. Solvent effects on some fluorescent probes. Chem Phys Lett 77 69-72... [Pg.222]

Kamlet, M. J., M. E. Jones, J.-L. M. Abboud, and R. W. Taft. 1979. Linear Solvation Energy Relationships. Part 2. Correlations of Electronic Spectral Data for Aniline Indicators with Solvent tt and 3 Values. J. Chem. Soc., Perkins Trans. 2, 342. [Pg.78]

Leahy, D. E. (1986) Intrinsic molecular volume as a measure of the cavity term in linear solvation energy relationships octanol-water partition coefficients and aqueous solubilities. J. Pharm. Sci. 75, 629-636. [Pg.54]

Kamlet, M.J., Doherty, R.M., Carr, P.W., Mackay, D., Abraham, M.H., Taft, R.W. (1988) Linear solvation energy relationships. 44. Parameter estimation rules that allow accurate prediction of octanol/water partition coefficients and other solubility and toxicity properties of polychlorinated biphenyls and polycyclic aromatic hydrocarbons. Environ. Sci. Technol. 22, 503-509. [Pg.908]

Kamlet M. J., Dickinson C. and Taft R. W. (1981) Linear Solvation Energy Relationships. Solvent Effects on Some Fluorescent Probes, Chem. Phys. Lett. 77, 69-72. [Pg.225]

Much effort has been devoted to the development of reliable calculation methods for the prediction of the retention behaviour of analyses with well-known chemical structure and physicochemical parameters. Calculations can facilitate the rapid optimization of the separation process, reducing the number of preliminary experiments required for optimization. It has been earlier recognized that only one physicochemical parameter is not sufficient for the prediction of the retention of analyte in any RP-HPLC system. One of the most popular multivariate models for the calculation of the retention parameters of analyte is the linear solvation energy relationship (LSER) ... [Pg.26]

A. Wang and P.W. Carr, Comparative study of the linear solvation energy relationship, linear solvent strength theory, and typical conditions model for retention prediction in reversed-phase liquid chromatography. J. Chromatogr.A 965 (2002) 3-23. [Pg.59]

S. Espinosa, E. Bosch and M. Roses, Retention of ionizable compounds on high-performance liquid chromatography. XI. Global linear solvation energy relationships for neutral and ionizable compounds. J. Chromatogr.A 945 (2002) 83-96. [Pg.59]

Kamlet MJ, Abboud JLM, Abraham MH, Taft RW (1983) Linear solvation energy relationships. 23. A comprehensive collection of the solvatochromic parameters, jr, a, and /3, and some methods for simplifying the generalized solvatochromic equation. J Org Chem 48 2877-2887. [Pg.482]

Tan, L.C., Carr, R.W., and Abraham, M.H., Study of retention in reversed-phase liquid chromatography using linear solvation energy relationships. 1. The stationary-phase, J. Chmmatogr. A, 752, 1, 1996. [Pg.303]

Vitha, M. and Carr, R.W., The chemical interpretation and practice of linear solvation energy relationships in chromatography, J. Chromatogr. A, 1126, 143, 2006. [Pg.303]