Journal ArticleDOI
Empirical regressions between system parameters and solute descriptors of polyparameter linear free energy relationships (PPLFERs) for predicting solvent-air partitioning
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In this paper, empirical regressions are used to predict the equilibrium partitioning of solutes between two phases, referred to as a system, which is the case in which the relationship between solute and solvent properties is most clear.About:
This article is published in Fluid Phase Equilibria.The article was published on 2021-07-15. It has received 7 citations till now.read more
Citations
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QSPRs for Predicting Equilibrium Partitioning in Solvent–Air Systems from the Chemical Structures of Solutes and Solvents
TL;DR: In this paper , the authors developed quantitative structure property relations (QSPRs) between solutes and system parameters to predict equilibrium partitioning of solutes in neutral organic liquid solvent-air systems.
Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K
O Zha,Melissa Y. Horton,Erin Hart,Sarah Cheeran,Ashley M. Ramirez,Timur I. Magsumov,Xin Tong,Akash Wadawadigi,Maribel Barrera,Michael H. Abraham,William E. Acree,Igor A. Sedov +11 more
TL;DR: In this paper, a gas chromatographic headspace analysis method was used to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15
Journal ArticleDOI
Recent advances for estimating environmental properties for small molecules from chromatographic measurements and the solvation parameter model.
Colin F. Poole,Sanka N. Atapattu +1 more
TL;DR: The transfer of neutral compounds between immiscible phases in chromatographic or environmental systems can be described by six solute properties (solute descriptors) using the solvation parameter model as mentioned in this paper .
Journal ArticleDOI
Development of Abraham Model Correlations for Solute Transfer into the tert-Butyl Acetate Mono-Solvent and Updated Equations for Both Ethyl Acetate and Butyl Acetate
Laine Longacre,Emily Wu,Chelsea Yang,M N Zhang,Sneha Sinha,Advika Varadharajan,William E. Acree +6 more
TL;DR: In this article , the authors derived Abraham model expressions for solute transfer into the tert-butyl acetate mono-solvent and provided an accurate mathematical description of the observed experimental data.
Journal ArticleDOI
Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data
TL;DR: Abraham model correlations have been used to predict a number of very important chemical and thermodynamic properties including partition coefficients, molar solubility ratios, gas-liquid chromatographic and HPLC retention data, infinite dilution activity coefficients and molar enthalpies of solvation as discussed by the authors .
References
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Journal ArticleDOI
Correlation and prediction of partition coefficients for solute transfer to 1,2-dichloroethane from both water and from the gas phase
TL;DR: In this article, the authors derived correlations between the water-to-1,2-dichloroethane partition coefficients and the Abraham solvation parameter model with standard deviations of 0.16 and 0.18 log units, respectively.
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Wayne State University experimental descriptor database for use with the solvation parameter model
TL;DR: A descriptor database is assembled utilizing gas and reversed-phase liquid chromatography retention factors and liquid-liquid partition constants determined in a single laboratory to facilitate control over the experimental techniques employed together with a general set of selection tools to identify systems likely to result in unreliable experimental values for specific compounds.
Journal ArticleDOI
Correlation of Solute Transfer Into Toluene and Ethylbenzene from Water and from the Gas Phase Based on the Abraham Model
Timothy W. Stephens,Matthew Loera,Amanda N. Quay,Vicky Chou,Connie Shen,Anastasia Wilson,William E. Acree,Michael H. Abraham +7 more
TL;DR: In this paper, experimental data have been compiled from the published literature on the partition coefficients of solutes and vapors into ethylbenzene and toluene at 298 K. The derived mathematical expressions described the observed log P and log K data for the two aromatic hydrocarbon solvents to within average deviations of 0.13 log units or less.
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Development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients
TL;DR: In this paper, the Abraham solvation parameter model with fragment-specific equation coefficients was used to predict the partition coefficients of solutes in other anhydrous alcohol solvents.
Journal ArticleDOI
Updated Abraham model correlations for correlating solute transfer into dry butanone and dry cyclohexanone solvents
TL;DR: In this paper, the authors derived Abraham solvation parameter model correlations for describing the partitioning and solubility behavior of organic nonelectrolyte solutes and inorganic gases in both anhydrous butanone and cyclohexanone solvents.
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Model Performances Evaluated for Infinite Dilution Activity Coefficients Prediction at 298.15 K
Thomas Brouwer,Boelo Schuur +1 more