Journal ArticleDOI
Empirical regressions between system parameters and solute descriptors of polyparameter linear free energy relationships (PPLFERs) for predicting solvent-air partitioning
Reads0
Chats0
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
More filters
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
More filters
Journal ArticleDOI
Solvation parameters for the 209 PCBs: calculation of physicochemical properties.
TL;DR: Predictors in the Abraham equations for 209 PCBs obtained from literature chromatographic data are used to shed light on Henry's law constants of PCBs in water, which are the inverse of gas to water partitions.
Journal ArticleDOI
Correlation and prediction of solute transfer to chloroalkanes from both water and the gas phase
Laura M. Sprunger,Sai S. Achi,William E. Acree,Michael H. Abraham,Albert J. Leo,David Hoekman +5 more
TL;DR: In this article, the authors derived correlations with the Abraham solvation parameter model for chloroform and carbon tetrachloride, and validated the derived correlations using training set and test set analyses.
Journal ArticleDOI
Correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane
TL;DR: In this article, the Abraham solvation equations were applied to the sets of partition coefficients of water/dodecane and gas/denoecane partition coefficients, P12 and K12, and the results showed that these quantities could be predicted to 0.2 to 0 3 log units.
Journal ArticleDOI
Predicting partition coefficients of Polyfluorinated and organosilicon compounds using polyparameter linear free energy relationships (PP-LFERs).
TL;DR: It was found that the recently proposed PP-LFER model that uses the McGowan characteristic volume, the logarithmic hexadecane-air partition coefficient, and three polar interaction descriptors can accurately describe partition coefficients of PFCs and OSCs.
Journal ArticleDOI
Determination of Polyparameter Linear Free Energy Relationship (pp-LFER) Substance Descriptors for Established and Alternative Flame Retardants
TL;DR: The pp-LFER descriptors calibrated in this study can be used to predict partition coefficients for which experimental data are unavailable, and the predicted values can serve as references for further experimental measurements.
Related Papers (5)
A general linear free energy relationship for predicting partition coefficients of neutral organic compounds.
Model Performances Evaluated for Infinite Dilution Activity Coefficients Prediction at 298.15 K
Thomas Brouwer,Boelo Schuur +1 more