Determination of Abraham model solute descriptors and preferential solvation from measured solubilities for 4-nitropyrazole dissolved in binary aqueous-organic solvent mixtures. (3rd September 2017)

• Record Type: Journal Article
• Authors: Acree, William E.; Ramirez, Ashley M.; Cheeran, Sarah; Martinez, Fleming
• Is Part Of: Physics and chemistry of liquids. Volume 55:Number 5(2017)
• Page Start: 605
• Page End: 616
• Publication Date: 2017-09-03
• Subjects: 4-Nitropyrazole solubility -- Abraham model solute descriptors -- preferential solvation -- inverse Kirkwood–Buff integrals; Liquids -- Periodicals; 530.4205
• DOI: 10.1080/00319104.2016.1250272
• Languages: English
• ISSNs: 0031-9104

Abstract

ABSTRACT: Abraham model solute descriptors are determined for 4-nitropyrazole based on published solubility data for 4-nitropyrazole dissolved in binary aqueous-methanol and aqueous-ethanol solvent mixtures at 298.15 K. The calculated solute descriptors enable the solubility of 4-nitropyrazole to be estimated in more than 80 different organic solvents. Also calculated from the published solubility data are the preferential solvation parameters, obtained from the inverse Kirkwood–Buff integrals, for describing the solvent distribution around the dissolved 4-nitropyrazole solute molecule.