Imperial College London
Alternate

Prof Amparo Galindo

Faculty of Engineering, Department of Chemical Engineering

Co-Director Institute for Molecular Science and Engineering
 
 
 
//

Contact

 

+44 (0)20 7594 5606a.galindo

 
 
//

Location

 

604Roderic Hill BuildingSouth Kensington Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Hutacharoen:2017:10.1021/acs.iecr.7b00899,
author = {Hutacharoen, P and Dufal, S and Papaioannou, V and Shanker, RM and Adjiman, CS and Jackson, G and Galindo, A},
doi = {10.1021/acs.iecr.7b00899},
journal = {Industrial and Engineering Chemistry Research},
pages = {10856--0876},
title = {Predicting the solvation of organic compounds in aqueous environments: from alkanes and alcohols to pharmaceuticals},
url = {http://dx.doi.org/10.1021/acs.iecr.7b00899},
volume = {56},
year = {2017}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Hutacharoen,P
AU  - Dufal,S
AU  - Papaioannou,V
AU  - Shanker,RM
AU  - Adjiman,CS
AU  - Jackson,G
AU  - Galindo,A
DO  - 10.1021/acs.iecr.7b00899
EP  - 0876
PY  - 2017///
SN  - 0888-5885
SP  - 10856
TI  - Predicting the solvation of organic compounds in aqueous environments: from alkanes and alcohols to pharmaceuticals
T2  - Industrial and Engineering Chemistry Research
UR  - http://dx.doi.org/10.1021/acs.iecr.7b00899
UR  - https://pubs.acs.org/doi/10.1021/acs.iecr.7b00899
UR  - http://hdl.handle.net/10044/1/52531
VL  - 56
ER  -
Download