Determination of Abraham model solute descriptors for 4-tert-butylbenzoic acid from experimental solubility data in organic mono-solvents

Mole fraction solubilities are determined at 298 K for 4-tert-butylbenzoic acid dissolved in 11 different alcohols (1-butanol, 2-butanol, ethanol, 1-heptanol, 1-hexanol, 2-methyl-1-propanol, 2-methyl-2-propanol, 3-methyl-1-butanol, 1-pentanol, 1-propanol, and 2-propanol), in three different alkoxyal...

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Bibliographic Details
Published in:Physics and chemistry of liquids 2019-07, Vol.57 (4), p.445-452
Main Authors: Hart, Erin, Lee, Grace, Qian, Ellen, Jodray, Megan, Barrera, Maribel, Fischer, Rachel, Che, Melanie, Liu, Yuqing, Zha, Olivia, Woods, Delani, Acree, William E., Abraham, Michael H.
Format: Article
Language:English
Subjects:
Abraham model solute descriptors
Acetonitrile
alcohol solvents
Alcohols
Alkanes
alkyl acetate solvents
Butanol
Butyl glycol ether
Ethanol
Ethyl acetate
Mathematical models
Methyl cellosolve
Solubility
Solubility of 4-tert-butylbenzoic acid
solubility prediction
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Summary:Mole fraction solubilities are determined at 298 K for 4-tert-butylbenzoic acid dissolved in 11 different alcohols (1-butanol, 2-butanol, ethanol, 1-heptanol, 1-hexanol, 2-methyl-1-propanol, 2-methyl-2-propanol, 3-methyl-1-butanol, 1-pentanol, 1-propanol, and 2-propanol), in three different alkoxyalcohols (2-butoxyethanol, 2-ethoxyethanol, and 2-methoxyethanol), in five different alkyl alkanoates (butyl acetate, ethyl acetate, methyl acetate, pentyl acetate, and propyl acetate), in one cyclic ether (1,4-dioxane) and in two different alkanenitriles (acetonitrile and propanenitrile). Results of the experimental solubilities are used to calculate Abraham model solute descriptors for the monomeric form of 4-tert-butylbenzoic acid. The calculated Abraham model solute descriptors back-calculated the observed solubility data to within 0.079 log units.
ISSN:0031-9104
1029-0451
DOI:10.1080/00319104.2018.1482552