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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TLDR
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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Journal ArticleDOI
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
The factors that influence solubility in perfluoroalkane solvents
TL;DR: In this article, a comparison of the LFER coefficients in the log K equation for perfluoroheptane with those for a large number of other solvents is made.
Journal ArticleDOI
Abraham model correlations for describing dissolution of organic solutes and inorganic gases in dimethyl carbonate
Sara Strickland,Libby Ocon,Alex Zhang,Shang Wang,Shrika Eddula,Grace Liu,Priya Tirumala,Jennifer Huang,Jingyi Dai,Carina Jiang,William E. Acree,Michael H. Abraham +11 more
TL;DR: Experimental solubility data are reported for anthracene, biphenyl, benzil, benzoin, 1-chloroanthraquinone, phenothiazine, pyrene, salicylamide, thioxanthen-9-one, xanthene, and benzoic acid.
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A possible simplification of the Goss-modified Abraham solvation equation
TL;DR: In this article, the authors investigated the consequences for the fit when the Abraham solvation parameter V is left out of this modified solvation equation for air-water partitioning, organic biphasic system partitioning and water-organic solvent partitioning.
Journal ArticleDOI
Abraham model correlations for describing solute transfer processes into diethyl carbonate
Jingyi Dai,Shrika Eddula,Carina Jiang,Alex Zhang,Kelly Liu,Siqi Zhu,Shang Wang,Avi Gupta,Brittani Churchill,Estefania Garcia,William E. Acree,Michael H. Abraham +11 more
TL;DR: Experimental solubilities have been determined for 1-chloroanthraquinone, anthracene, biphenyl, pyrene, benzil, benzoic acid, acetylsalicylic acid, 4-tert-butylbenzoic acids, 3,4-dichlorobenzoic aci...
Correlation of solute partitioning into isooctane from water and from the gas phase based on updated Abraham equations
Timothy W. Stephens,Anastasia Wilson,Nishu Dabadge,Amy Tian,Malcolm Zimmerman,Hali J. Hensley,William E. Acree,Michael H. Abraham +7 more
TL;DR: In this article, the authors discuss the correlation of solute partitioning into isooctane from water and from the gas phase based on updated Abraham equations and show that solutes can be partitioned into water and gas phases.
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