Molecular Thermodynamic Modeling of Mixed Solvent Solubility

Martin Dela Ellegaard; Jens Abildskov; John P. O’Connell

doi:10.1021/ie101059y

Molecular Thermodynamic Modeling of Mixed Solvent Solubility

Martin Dela Ellegaard, Jens Abildskov, John P. O’Connell

Department of Chemical and Biochemical Engineering

University of Virginia

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

A method based on statistical mechanical fluctuation solution theory for composition derivatives of activity coefficients is employed for estimating dilute solubilities of 11 solid pharmaceutical solutes in nearly 70 mixed aqueous and nonaqueous solvent systems. The solvent mixtures range from nearly ideal to strongly nonideal. The database covers a temperature range from 293 to 323 K. Comparisons with available data and other existing solubility methods show that the method successfully describes a variety of observed mixed solvent solubility behaviors using solute−solvent parameters from global regression of ternary data as well as predictions based on pure solvent solubilities with an average error of about 10% on mole fractions.

Original language	English
Journal	Industrial & Engineering Chemistry Research
Volume	49
Issue number	22
Pages (from-to)	11620-11632
ISSN	0888-5885
DOIs	https://doi.org/10.1021/ie101059y
Publication status	Published - 2010

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abstract = "A method based on statistical mechanical fluctuation solution theory for composition derivatives of activity coefficients is employed for estimating dilute solubilities of 11 solid pharmaceutical solutes in nearly 70 mixed aqueous and nonaqueous solvent systems. The solvent mixtures range from nearly ideal to strongly nonideal. The database covers a temperature range from 293 to 323 K. Comparisons with available data and other existing solubility methods show that the method successfully describes a variety of observed mixed solvent solubility behaviors using solute−solvent parameters from global regression of ternary data as well as predictions based on pure solvent solubilities with an average error of about 10% on mole fractions.",

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AB - A method based on statistical mechanical fluctuation solution theory for composition derivatives of activity coefficients is employed for estimating dilute solubilities of 11 solid pharmaceutical solutes in nearly 70 mixed aqueous and nonaqueous solvent systems. The solvent mixtures range from nearly ideal to strongly nonideal. The database covers a temperature range from 293 to 323 K. Comparisons with available data and other existing solubility methods show that the method successfully describes a variety of observed mixed solvent solubility behaviors using solute−solvent parameters from global regression of ternary data as well as predictions based on pure solvent solubilities with an average error of about 10% on mole fractions.

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Molecular Thermodynamic Modeling of Mixed Solvent Solubility

Abstract

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