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Solution, Solubility, and Solubility Equilibrium
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Solvent similarity index.

Mark D Driver1, Christopher A Hunter1

  • 1Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. herchelsmith.orgchem@ch.cam.ac.uk.

Physical Chemistry Chemical Physics : PCCP
|May 16, 2020
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Summary
This summary is machine-generated.

We introduce the Solvent Similarity Index (SSI) to quantitatively compare solvent properties. This new index helps classify solvents and identify alternatives based on their unique solvation profiles.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Understanding solvent properties is crucial for chemical processes and material design.
  • Existing methods for solvent comparison lack a comprehensive quantitative approach.
  • Solvation plays a key role in chemical reactions and molecular interactions.

Purpose of the Study:

  • To introduce a novel quantitative parameter, the Solvent Similarity Index (SSI), for comparing solvent and solvent mixture properties.
  • To develop a method for generating unique solvation profiles for any solvent or mixture.
  • To classify solvents based on their solvation characteristics and identify potential alternative solvents.

Main Methods:

  • Utilized the Surface Site Interaction Model for Liquids at Equilibrium (SSIMPLE) to compute free energy of solvation.
  • Employed the Surface Site Interaction Point (SSIP) representation of molecular surfaces.
  • Calculated solvation free energy for all solute polarities to generate solvation profiles.
  • Performed pairwise comparisons of 261 pure solvents at 298 K to derive SSI values.

Main Results:

  • Generated unique solvation profiles for diverse solvents and solvent mixtures.
  • Calculated SSI values for all pairwise comparisons of 261 pure solvents.
  • Successfully classified solvents into distinct groups based on solvation properties.
  • Demonstrated the utility of SSI in analyzing binary solvent mixtures.

Conclusions:

  • The Solvent Similarity Index (SSI) provides a robust quantitative measure for solvent comparison.
  • SSI facilitates the classification of solvents and the identification of suitable alternatives.
  • The SSIMPLE model and SSIP representation enable detailed analysis of solvation phenomena.