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.
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.
the Creative Commons Attribution 4.0 License.
Technical note: Estimating aqueous solubilities and activity coefficients of mono- and α,ω-dicarboxylic acids using COSMOtherm
Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
Department of Chemistry and Institute for Atmospheric and Earth System Research (INAR), University of Helsinki, P.O. Box 55, 00014 Helsinki, Finland
Reyhaneh Heshmatnezhad
Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
Jonas Elm
Department of Chemistry and iClimate, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark
Theo Kurtén
Department of Chemistry and Institute for Atmospheric and Earth System Research (INAR), University of Helsinki, P.O. Box 55, 00014 Helsinki, Finland
Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
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Cited
13 citations as recorded by crossref.
- Predicting hygroscopic growth of organosulfur aerosol particles using COSMOtherm Z. Li et al. https://doi.org/10.5194/acp-24-11717-2024
- Impact of phase state and non-ideal mixing on equilibration timescales of secondary organic aerosol partitioning M. Schervish & M. Shiraiwa https://doi.org/10.5194/acp-23-221-2023
- Computational Design of Natural Deep Eutectic Systems Using COSMO-RS for Ice Control Applications A. Mallya et al. https://doi.org/10.1021/acssuschemeng.5c01597
- Conformer Generation Workflows for COSMO-RS Calculations: Are They All the Same? A. Gomes et al. https://doi.org/10.1021/acs.jcim.6c00606
- Rational Design of Amiodarone Co-crystals: A Synergistic Strategy Combining Computational Prediction, Precipitation-Inhibiting Polymers, and Formulation Optimisation R. Jha et al. https://doi.org/10.1208/s12249-026-03361-2
- Physics-Based Solubility Prediction for Organic Molecules D. Fowles et al. https://doi.org/10.1021/acs.chemrev.4c00855
- On the solubility and miscibility of carboxylic acids in water through transferability and torsional potentials: A molecular dynamics study J. Santiago-Quintana & E. Núñez-Rojas https://doi.org/10.1016/j.molliq.2025.129164
- New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide M. Przybyłek et al. https://doi.org/10.3390/molecules27103323
- Comparison of six approaches to predicting droplet activation of surface active aerosol – Part 1: moderately surface active organics S. Vepsäläinen et al. https://doi.org/10.5194/acp-22-2669-2022
- Effects of volatility, viscosity, and non-ideality on particle–particle mixing timescales of secondary organic aerosols M. Schervish et al. https://doi.org/10.1080/02786826.2023.2256827
- Estimating aqueous solubility and hygroscopicity of amino acid particles with COSMOtherm Z. Li et al. https://doi.org/10.1038/s42004-025-01833-3
- Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions N. Hyttinen et al. https://doi.org/10.1021/acs.jpclett.2c02612
- Predicting liquid–liquid phase separation in ternary organic–organic–water mixtures N. Hyttinen https://doi.org/10.1039/D3CP00691C
13 citations as recorded by crossref.
- Predicting hygroscopic growth of organosulfur aerosol particles using COSMOtherm Z. Li et al. https://doi.org/10.5194/acp-24-11717-2024
- Impact of phase state and non-ideal mixing on equilibration timescales of secondary organic aerosol partitioning M. Schervish & M. Shiraiwa https://doi.org/10.5194/acp-23-221-2023
- Computational Design of Natural Deep Eutectic Systems Using COSMO-RS for Ice Control Applications A. Mallya et al. https://doi.org/10.1021/acssuschemeng.5c01597
- Conformer Generation Workflows for COSMO-RS Calculations: Are They All the Same? A. Gomes et al. https://doi.org/10.1021/acs.jcim.6c00606
- Rational Design of Amiodarone Co-crystals: A Synergistic Strategy Combining Computational Prediction, Precipitation-Inhibiting Polymers, and Formulation Optimisation R. Jha et al. https://doi.org/10.1208/s12249-026-03361-2
- Physics-Based Solubility Prediction for Organic Molecules D. Fowles et al. https://doi.org/10.1021/acs.chemrev.4c00855
- On the solubility and miscibility of carboxylic acids in water through transferability and torsional potentials: A molecular dynamics study J. Santiago-Quintana & E. Núñez-Rojas https://doi.org/10.1016/j.molliq.2025.129164
- New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide M. Przybyłek et al. https://doi.org/10.3390/molecules27103323
- Comparison of six approaches to predicting droplet activation of surface active aerosol – Part 1: moderately surface active organics S. Vepsäläinen et al. https://doi.org/10.5194/acp-22-2669-2022
- Effects of volatility, viscosity, and non-ideality on particle–particle mixing timescales of secondary organic aerosols M. Schervish et al. https://doi.org/10.1080/02786826.2023.2256827
- Estimating aqueous solubility and hygroscopicity of amino acid particles with COSMOtherm Z. Li et al. https://doi.org/10.1038/s42004-025-01833-3
- Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions N. Hyttinen et al. https://doi.org/10.1021/acs.jpclett.2c02612
- Predicting liquid–liquid phase separation in ternary organic–organic–water mixtures N. Hyttinen https://doi.org/10.1039/D3CP00691C
Saved (final revised paper)
Latest update: 15 Jun 2026
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...
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