An overview of the performance of the COSMO-RS approach in predicting the activity coefficients of molecular solutes in ionic liquids and derived properties at infinite …

K Paduszyński - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
This paper reports a comprehensive evaluation of the conductor-like screening model for
real solvents (COSMO-RS) in predicting infinite dilution activity coefficients (γ∞) of …

Determination of physicochemical properties of ionic liquids by gas chromatography

CF Poole, SN Atapattu - Journal of Chromatography A, 2021 - Elsevier
Over the years room temperature ionic liquids have gained attention as solvents with
favorable environmental and technical features. Both chromatographic and conventional …

Dragonfly-support vector machine for regression modeling of the activity coefficient at infinite dilution of solutes in imidazolium ionic liquids using σ-profile descriptors

H Benimam, CS Moussa, M Hentabli… - Journal of Chemical & …, 2020 - ACS Publications
Ionic liquids (ILs) have shown remarkable potential for applications in separation, such as
extractive distillation and liquid–liquid extraction. Crucial to these applications is the …

In silico calculation of infinite dilution activity coefficients of molecular solutes in ionic liquids: critical review of current methods and new models based on three …

K Paduszynski - Journal of chemical information and modeling, 2016 - ACS Publications
The aim of the paper is to address all the disadvantages of currently available models for
calculating infinite dilution activity coefficients (γ∞) of molecular solutes in ionic liquids …

Predicting Abraham model solvent coefficients

JC Bradley, MH Abraham, WE Acree… - Chemistry Central …, 2015 - Springer
Abstract Background The Abraham general solvation model can be used in a broad set of
scenarios involving partitioning and solubility, yet is limited to a set of solvents with …

Gas-solvent and water-solvent partition of trans-stilbene at 298 K

MH Abraham, WE Acree Jr - Journal of Molecular Liquids, 2017 - Elsevier
We start with literature data on gas to solvent partition of trans-stilbene, as log K, for 52
solvents. The log K values can be converted into corresponding water to solvent partitions …

Ion-specific equation coefficient version of the Abraham model for ionic liquid solvents: determination of coefficients for tributylethylphosphonium, 1-butyl-1 …

B Jiang, MY Horton, WE Acree Jr… - Physics and Chemistry …, 2017 - Taylor & Francis
Gas-to-ionic liquid partition coefficient data have been assembled from the published
chemical literature for solutes dissolved in 1-allyl-3-methylimidazolium dicyanamide, 1-allyl …

Activity coefficients at infinite dilution for organic solutes dissolved in two 1-alkylquinuclidinium bis (trifluoromethylsulfonyl) imides bearing alkyl side chains of six and …

A Ayad, F Mutelet, A Negadi, WE Acree Jr… - Journal of Molecular …, 2016 - Elsevier
Infinite dilution activity coefficients and gas-to-liquid partition coefficients are reported for 47
and 45 organic probe molecules dissolved in 1-hexylquinuclidinium bis …

Descriptors for vitamin K3 (menadione); calculation of biological and physicochemical properties

X Liu, MH Abraham, WE Acree Jr - Journal of Molecular Liquids, 2021 - Elsevier
We have used literature values for the solubility of vitamin K3 in organic solvents to obtain
Abraham descriptors for vitamin K3. Although these descriptors themselves are not …

Infinite dilution activity coefficients and gas-to-liquid partition coefficients of organic solutes dissolved in 1-sec-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and in …

F Mutelet, GA Baker, S Ravula, E Qian… - … and Chemistry of …, 2019 - Taylor & Francis
Inverse gas chromatography was used to measure infinite dilution activity coefficients and
gas-to-liquid partition coefficients for 48 organic solute probes in either 1-sec-butyl-3 …