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2 edition of Linear free-energy relationships between partitioning solvent systems found in the catalog.

Linear free-energy relationships between partitioning solvent systems

Albert J. Leo

Linear free-energy relationships between partitioning solvent systems

by Albert J. Leo

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Published by ACS Primary Publications Microfilm Depository Service in Washington .
Written in English


Edition Notes

Reprint from Microform of an article in Journal of Organic Chemistry, Vol. 36, 11, 1971, p. 1539-1544.

Statement[by] Albert J. Leo and Corwin Hansch.
ContributionsHansch, Corwin.
ID Numbers
Open LibraryOL21898547M

Full text of "Solvents and Solvent Effects in Organic Chemistry (Reichardt)" See other formats. We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the “D” stands for “density” to denote that the full solute electron density is used without defining partial atomic charges. “Continuum” denotes that the solvent is not represented Cited by:

Fine effects that influence the variations of the reaction constants sf in LFER log k = sf(Nf + Ef) have been summarized here. Increasing solvent polarity in the series of binary mixtures increases the solvolysis rates for the same factor for all benzhydryl derivatives in which the solvation of the leaving group moiety in the transition state is substantial, i.e., log k vs. Ef correlation Cited by: Linear Free Energy Relationships ; Integrals for Exponentially Correlated Four-Body Systems of General Angular Symmetry.- Appendix to "Studies in Perturbation Theory": The Problem of Partitioning.- basic structural properties and relationships. This book includes end of chapter problems and references, and also: Enables users to.

Between like molecules the free energy change of the dipole-dipole interaction is given by A Gn (dipole- dipole) = pd_d where pd-d is the susceptibility to dipolar interactions; Df and V; are the effective dipole density and molar volume of the molecule-in-question respectively, which are calculated as described earlier in this report. The effective solvent descriptors were combined with solute atomic surface tension parameters for water‐air and organic solvent‐air partitioning that enabled the prediction of K oc values. However, the mean errors in predicting experimental data were greater than errors generated with a linear correlation with log K ow. For the same data Cited by:


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Linear free-energy relationships between partitioning solvent systems by Albert J. Leo Download PDF EPUB FB2

KEITH J. LAIDLER, in Reaction Kinetics: Reactions in Solution, Compensation Effect. Linear free-energy relationship such as those of Hammett and Taft have sometimes been discussed on the basis of the assumption that there is a linear relationship between energies of activation and energies of reaction, the entropies remaining constant within a homologous series.

In many environmental transport problems, organic solutes partition between immiscible phases that consist of liquid mixtures. To estimate the corresponding partition coefficients, we evaluated the efficacy of combining linear solvation energy relationships (LSERs) developed for pure systems via application of linear solvent strength by: Download Citation | Estimating Partition Coefficients for Fuel−Water Systems: Developing Linear Solvation Energy Relationships Using Linear Solvent Strength Theory To Handle Mixtures | In many.

Linear free energy relationships (LFERs) and extra-thermodynamic relationships (ETRs), i.e., similarity and analogy models of physical organic chemistry, are mathematically and statistically. A previously published method for the prediction of molecular linear free energy relationship descriptors is tested against experimentally determined partition coefficients in various solvent systems.

Sets of partition data between water and octanol, cyclohexane, and chloroform were taken from the literature. For each set of partition data used, r2 values ranged from to and RMS errors.

Linear free Linear free-energy relationships between partitioning solvent systems book relationships (LFER) were applied to the kinetic data and 13 C NMR chemical shifts in 4-[[(substituted phenyl)imino]methyl]benzoic acids.

The correlation analysis for the kinetic data and substituent-induced chemical shifts (SCS) with σ using single substituent parameter (SSP), as well as inductive (σ I) and various resonance (σ R) parameters using dual-substituent Cited by: 5.

In Chapter 7 molecular factors are evaluated that determine the equilibrium distribution of an organic compound between an organic solvent and water, particularly between n-octanol and water. The use of linear free-energy relationships for predicting the partitioning behavior from chemical structure is.

@article{osti_, title = {Determination of Organic Partitioning Coefficients in Water-Supercritical CO 2 Systems by Simultaneous in Situ UV and Near-Infrared Spectroscopies}, author = {Bryce, David A. and Shao, Hongbo and Cantrell, Kirk J.

and Thompson, Christopher J.}, abstractNote = {CO2 injected into depleted oil or gas reservoirs for long-term storage has the potential to mobilize. @article{osti_, title = {New Linear Partitioning Models Based on Experimental Water: Supercritical CO 2 Partitioning Data of Selected Organic Compounds}, author = {Burant, Aniela and Thompson, Christopher and Lowry, Gregory V.

and Karamalidis, Athanasios K.}, abstractNote = {Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are. This page provides supplementary data and solvent coefficients for linear free-energy relationships.

Partition between water and organic solvents. The LFER used to obtain partition coefficients that uses the systems below takes the form log P s = c + eE + sS + aA + bB + vV.

Molecular Interactions Governing Bulk Phase Partitioning of Organic Chemicals Quantitative Approaches to Estimate Bulk Phase Partition Constants/Coefficients: Linear Free Energy Relationships (LFERs) Questions Bibliography 8 Vapor Pressure (pi∗) Introduction and Theoretical Background   Molecular Interactions Governing Bulk Phase Partitioning of Organic Chemicals Quantitative Approaches to Estimate Bulk Phase Partition Constants/Coefficients: Linear Free Energy Relationships (LFERs) Questions Bibliography 8 Vapor Pressure (pi∗) Introduction and Theoretical Background Price: $ Studies of IL Aqueous Two-Phase Systems.

Radiotracer partitioning of solutes has been used to help understand the characteristics and behavior of ILs. We also have analyzed partitioning data to extract linear solvent-free energy relationship (LFER) information that defines the performance of ILs.

Linear solvation energy relationship. In numerous solvation models, the partition of a solute between the gas phase and a solvent (or stationary phase) may be described by a cavity theory of solution [] in which the solvation process is divided into three the step 1, a cavity of suitable size to accommodate the solute is created in the by: 3.

Based on the linear free energy relationships theory and empirical equations, correlations of mutual diffusion coefficients of solutes in organic solvents at infinite dilution at various temperatures are proposed.

Four homologues in binary systems have been regressed and correlation equations for the diffusion coefficients are obtained. The mean relative deviations of the four equations Cited by: 1.

Part 5 Reactions in solutions: the nature of liquids-- solvent polarity effects on rates-- ideal solutions-- ideal solutions and cohesion energies-- effects of solvent cohesion energy on rates-- solvation and its effects on rates-- effects of ionic strength-- linear free-energy relationships-- compensation effect-- some correlations of rate.

ISBN: OCLC Number: Description: xviii, pages: illustrations ; 28 cm: Contents: Preface xiii About the Companion Website xvii 1 General Topic and Overview 1 Introduction / 2 Assessing Organic Chemicals in the Environment / 4 What is This Book All About.

/ 7 Bibliography / 14 PART I Background Knowledge 17 2 Background. Bączek T, Markuszewski M, Kaliszan R, van Straten, MA, Claessens HA () Linear and quadratic relationships between retention and organic modifier content in eluent in reversed phase high-performance liquid chromatography: A systematic comparative statistical by: Final Report: Solvent Properties of Ionic Liquids: Enabling the Assessment of Ionic Liquids for Clean, Environmentally Benign Technologies however, the basic science involved with fully characterizing these systems (physical properties, solubilities, partitioning, toxicities, costs, etc.) may be artificially holding back utilization of.

Linear Free Energy Relationships in RNA Transesterification: Theoretical Models to Aid Experimental Interpretations Ming Huang, Darrin M. York Phys. Chem. Chem. Phys. () 16, DOI: /c4cpg. Molecular Interactions Governing Bulk Phase Partitioning of Organic Chemicals / Quantitative Approaches to Estimate Bulk Phase Partition Constants/Coefficients: Linear Free Energy Relationships (LFERs) / Questions / Bibliography / 8 Vapor Pressure (pi *) Introduction and Theoretical Background / Brand: John Wiley & Sons.The partition coefficient, abbreviated P, is defined as a particular ratio of the concentrations of a solute between the two solvents (a biphase of liquid phases), specifically for un-ionized solutes, and the logarithm of the ratio is thus log P.: ff When one of the solvents is water and the other is a non-polar solvent, then the log P value is a measure of lipophilicity or hydrophobicity."Elements of Environmental Engineering: Thermodynamics and Kinetics, Second Edition covers the applications of chemical thermodynamics and kinetics in environmental processes." "This reference brings together the distribution of pollutants between the three compartments (air, water, and soil/sediment) and the interrelationships between them.