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https://doi.org/10.5194/acp-2020-396
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-2020-396
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

Submitted as: technical note 26 May 2020

Submitted as: technical note | 26 May 2020

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This preprint is currently under review for the journal ACP.

Technical note: Estimating aqueous solubilities and activity coefficients of mono- and α, ω-dicarboxylic acids using COSMO-RS-DARE

Noora Hyttinen1,2, Reyhaneh Heshmatnezhad1, Jonas Elm3, Theo Kurtén2, and Nønne L. Prisle1 Noora Hyttinen et al.
  • 1Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, FI-90014 Oulu, Finland
  • 2Department of Chemistry and Institute for Atmospheric and Earth System Research (INAR), University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland
  • 3Department of Chemistry and iClimate, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark

Abstract. We have used the COSMOtherm program to estimate activity coefficients and solubilities of mono- and α, ω-dicarboxylic acids, and water in binary acid-water systems. The deviation from ideality was found to be larger in the systems containing larger acids than in the systems containing smaller acids. We found a better agreement between estimated and experimental activity coefficients of monocarboxylic acids when the water clustering with a carboxylic acid and itself was taken into account using the dimerization, aggregation and reaction extension (COSMO-RS-DARE) of COSMOtherm. Based on effective equilibrium constants of different clustering reactions in the binary solutions, acid dimer formation is more dominant in systems containing larger dicarboxylic acids (C5–C8), while for monocarboxylic acids (C1–C6) and smaller dicarboxylic acids (C2–C4), hydrate formation is more favorable, especially in dilute solutions.

Noora Hyttinen et al.

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Supplementary data for the manuscript "Technical note: Estimating aqueous solubilities and activity coefficients of mono- and α,ω-dicarboxylic acids using COSMO-RS-DARE" N. Hyttinen, R. Heshmatnezhad, J. Elm, T. Kurtén, and N. Lyng Prisle https://doi.org/10.5281/zenodo.3842593

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Short summary
We present aqueous solubilities and activity coefficients of mono- and dicarboxylic acids (C1–C6 and C2–C8, respectively) estimated using the COSMOtherm program. In addition, we have calculated effective equilibrium constants of dimerization and hydration of the same acids in the condensed phase. We were also able to improve the agreement between experimental and estimated properties of monocarboxylic acids in aqueous solutions by including clustering reactions in COSMOtherm calculations.
We present aqueous solubilities and activity coefficients of mono- and dicarboxylic acids (C1–C6...
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