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Predicting the solvation of organic compounds in aqueous environments: from alkanes and alcohols to pharmaceuticals

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Title: Predicting the solvation of organic compounds in aqueous environments: from alkanes and alcohols to pharmaceuticals
Authors: Hutacharoen, P
Dufal, S
Papaioannou, V
Shanker, RM
Adjiman, CS
Jackson, G
Galindo, A
Item Type: Journal Article
Abstract: The development of accurate models to predict the solvation, solubility, and partitioning of nonpolar and amphiphilic compounds in aqueous environments remains an important challenge. We develop state-of-the-art group-interaction models that deliver an accurate description of the thermodynamic properties of alkanes and alcohols in aqueous solution. The group-contribution formulation of the statistical associating fluid theory based on potentials with a variable Mie form (SAFT-γ Mie) is shown to provide accurate predictions of the phase equilibria, including liquid–liquid equilibria, solubility, free energies of solvation, and other infinite-dilution properties. The transferability of the model is further exemplified with predictions of octanol–water partitioning and solubility for a range of organic and pharmaceutically relevant compounds. Our SAFT-γ Mie platform is reliable for the prediction of challenging properties such as mutual solubilities of water and organic compounds which can span over 10 orders of magnitude, while remaining generic in its applicability to a wide range of compounds and thermodynamic conditions. Our work sheds light on contradictory findings related to alkane–water solubility data and the suitability of models that do not account explicitly for polarity.
Issue Date: 1-Aug-2017
Date of Acceptance: 1-Aug-2017
URI: http://hdl.handle.net/10044/1/52531
DOI: https://dx.doi.org/10.1021/acs.iecr.7b00899
ISSN: 0888-5885
Publisher: American Chemical Society
Start Page: 10856
End Page: 0876
Journal / Book Title: Industrial and Engineering Chemistry Research
Volume: 56
Issue: 38
Copyright Statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Industrial and Engineering Chemistry Research, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.iecr.7b00899
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Pfizer Incorporated
Engineering & Physical Science Research Council (EPSRC)
Funder's Grant Number: EP/E016340/1
EP/J014958/1
EP/J003840/1
8500208599 / 1400
EP/K504099/1
Keywords: Science & Technology
Technology
Engineering, Chemical
Engineering
EQUATION-OF-STATE
SOLUBILITY DATA SERIES
DILUTION ACTIVITY-COEFFICIENTS
WATER PARTITION-COEFFICIENTS
DIRECTIONAL ATTRACTIVE FORCES
VAPOR-LIQUID-EQUILIBRIA
ASSOCIATING FLUID THEORY
NONSTEROIDAL ANTIINFLAMMATORY DRUGS
THERMODYNAMIC PERTURBATION-THEORY
GROUP-CONTRIBUTION MODEL
09 Engineering
03 Chemical Sciences
Chemical Engineering
Publication Status: Published
Appears in Collections:Faculty of Engineering
Chemical Engineering



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