Atmospheric Chemistry and Physics
Atmospheric Chemistry and Physics
ACP
Articles | Volume 20, issue 21
Articles | Volume 20, issue 21
https://doi.org/10.5194/acp-20-13131-2020
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-20-13131-2020
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
Articles | Volume 20, issue 21
Technical note
 | 
09 Nov 2020
Technical note |  | 09 Nov 2020

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

Noora Hyttinen, Reyhaneh Heshmatnezhad, Jonas Elm, Theo Kurtén, and Nønne L. Prisle

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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.
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