Robust definition and prediction of dispersive Hansen solubility parameter ?D with COSMO-RS

Robust definition and prediction of dispersive Hansen solubility parameter ?D with COSMO-RS

A simple approach to predict dispersive Hansen solubility parameter δD is proposed, taking advantage of the separation of energies in the COnductor-like Screening MOdel for Realistic Solvation (COSMO-RS). The “COSMOmorph”, that is, the COSMO file(s) with all surface charge densities and dielectric e...

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Bibliographic Details
Published in:Computational and theoretical chemistry Vol. 1221
Main Authors: Gaudin, Théophile, Benazzouz, Adrien, Aubry, Jean-Marie
Format: Journal Article
Language:English
Published: Elsevier 04-03-2023
Series:Computational and Theoretical Chemistry
Subjects:
Chemical Sciences
Organic chemistry
Hansen solubility parameters
Regular solution theory
COSMO-RS
COSMOmorph
Online Access:Get full text
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Summary:A simple approach to predict dispersive Hansen solubility parameter δD is proposed, taking advantage of the separation of energies in the COnductor-like Screening MOdel for Realistic Solvation (COSMO-RS). The “COSMOmorph”, that is, the COSMO file(s) with all surface charge densities and dielectric energy equal to zero, allows an unambiguous splitting of energies and choice of structures and removes the requirement for the experimental existence of a homomorph. Reasonable agreement between δD of COSMOmorph and published δD for 89 solvents is obtained, with a standard deviation of 1.0 MPa1/2. Note that perfect agreement is not expected due to the shortcomings of the historical method.
ISSN:2210-271X
2210-2728
DOI:10.1016/j.comptc.2023.114023