Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors

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This article calculates Abraham model solute descriptors using published solubility data for 4,5-dihydroxyanthraquinone-2-carboxylic acid dissolved in several organic solvents of varying polarity and hydrogen-bonding character.

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16 p.

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Sinha, Sneha; Yang, Chelsea; Wu, Emily & Acree, William E. (William Eugene) July 24, 2022.

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This article is part of the collection entitled: UNT Scholarly Works and was provided by the UNT College of Science to the UNT Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 17 times. More information about this article can be viewed below.

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This article calculates Abraham model solute descriptors using published solubility data for 4,5-dihydroxyanthraquinone-2-carboxylic acid dissolved in several organic solvents of varying polarity and hydrogen-bonding character.

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16 p.

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Abstract: Published solubility data for 4,5-dihydroxyanthraquinone-2-carboxylic acid dissolved in several organic solvents of varying polarity and hydrogen-bonding character are used to calculate the Abraham model solute descriptors. Calculated descriptor values suggest that 4,5-dihydroxyanthraquinone-2-carboxylic acid engages in intramolecular hydrogen formation between the two phenolic hydrogens and the proton acceptor sites (the lone electron pairs) on the neighboring quinone oxygen atom. Our study further shows that existing group contribution and machine learning methods provide rather poor estimates of the experimental-based solute descriptors of 4,5-dihydroxyanthraquinone-2-carboxylic acid, in part because the estimation methods to not account for the likely intramolecular hydrogen-bonds. The predictive aspect of the Abraham model is illustrated by predicting the solubility of 4,5-dihydroxyanthraquinone-2-carboxylic acid in 28 additional organic mono-solvents for which experimental data does not exist.

This article belongs to the Section Molecular Liquids.

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  • Liquids, 2(3), MDPI, July 24, 2022, pp. 1-16

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  • Publication Title: Liquids
  • Volume: 2
  • Issue: 3
  • Page Start: 131
  • Page End: 146
  • Peer Reviewed: Yes

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  • July 24, 2022

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  • Aug. 26, 2022, 12:07 p.m.

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  • Dec. 12, 2023, 12:13 p.m.

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Sinha, Sneha; Yang, Chelsea; Wu, Emily & Acree, William E. (William Eugene). Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors, article, July 24, 2022; [Basel, Switzerland]. (https://digital.library.unt.edu/ark:/67531/metadc1984186/: accessed May 25, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Science.

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