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

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

doi:https://doi.org/10.5194/acp-20-13131-2020

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

Supplement

https://doi.org/10.5194/acp-20-13131-2020-supplement

Data sets

Supplementary data for the manuscript "Technical note: Estimating aqueous solubilities and activity coefficients of mono- and α,ω-dicarboxylic acids using COSMO-RS-DARE" (Version 1) [Data set] N. Hyttinen, R. Heshmatnezhad, J. Elm, T. Kurtén, and N. L. 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.