Articles | Volume 20, issue 21
Atmos. Chem. Phys., 20, 13131–13143, 2020
https://doi.org/10.5194/acp-20-13131-2020
Atmos. Chem. Phys., 20, 13131–13143, 2020
https://doi.org/10.5194/acp-20-13131-2020

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 et al.

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.
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