Descriptors for Cyclooctasulfur: Estimation of Water–Solvent Partition Coefficients, Solubilities in Solvents, and Physicochemical Properties | Zendy

Michael H. Abraham | Zendy; William E. Acree | Zendy

Open Access

Descriptors for Cyclooctasulfur: Estimation of Water–Solvent Partition Coefficients, Solubilities in Solvents, and Physicochemical Properties

Author(s) -

Michael H. Abraham,

William E. Acree

Publication year - 2018

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.8b00713

Subject(s) - solvation , solubility , chemistry , partition coefficient , hydrogen bond , solvent , polar , thermodynamics , hildebrand solubility parameter , partition (number theory) , computational chemistry , organic chemistry , molecule , mathematics , physics , combinatorics , astronomy

We have used literature data on the solubility of cyclooctasulfur in a number of solvents to drive Abraham descriptors for cyclooctasulfur. These can then be used in linear free-energy relationships that we have already constructed to predict partition coefficients and solubilities in a very large number of additional solvents. Cyclooctasulfur is very hydrophobic, has zero hydrogen bond acidity and zero hydrogen bond basicity, and dissolves best in nonpolar or only moderately polar solvents. We have also obtained enthalpies of solvation of cyclooctasulfur in solvents; again our linear free-energy relationships can be used to predict enthalpies of solvation in further solvents.

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