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.

Related authors

Comparison of computational and experimental saturation vapor pressures of α-pinene + O3 oxidation products
Noora Hyttinen, Iida Pullinen, Aki Nissinen, Siegfried Schobesberger, Annele Virtanen, and Taina Yli-Juuti
Atmos. Chem. Phys. Discuss., https://doi.org/10.5194/acp-2021-775,https://doi.org/10.5194/acp-2021-775, 2021
Preprint under review for ACP
Short summary
Secondary aerosol formation from dimethyl sulfide – improved mechanistic understanding based on smog chamber experiments and modelling
Robin Wollesen de Jonge, Jonas Elm, Bernadette Rosati, Sigurd Christiansen, Noora Hyttinen, Dana Lüdemann, Merete Bilde, and Pontus Roldin
Atmos. Chem. Phys., 21, 9955–9976, https://doi.org/10.5194/acp-21-9955-2021,https://doi.org/10.5194/acp-21-9955-2021, 2021
Short summary
Thermodynamic properties of isoprene- and monoterpene-derived organosulfates estimated with COSMOtherm
Noora Hyttinen, Jonas Elm, Jussi Malila, Silvia M. Calderón, and Nønne L. Prisle
Atmos. Chem. Phys., 20, 5679–5696, https://doi.org/10.5194/acp-20-5679-2020,https://doi.org/10.5194/acp-20-5679-2020, 2020
Short summary
Estimating the saturation vapor pressures of isoprene oxidation products C5H12O6 and C5H10O6 using COSMO-RS
Theo Kurtén, Noora Hyttinen, Emma Louise D'Ambro, Joel Thornton, and Nønne Lyng Prisle
Atmos. Chem. Phys., 18, 17589–17600, https://doi.org/10.5194/acp-18-17589-2018,https://doi.org/10.5194/acp-18-17589-2018, 2018
Short summary
A reference data set for validating vapor pressure measurement techniques: homologous series of polyethylene glycols
Ulrich K. Krieger, Franziska Siegrist, Claudia Marcolli, Eva U. Emanuelsson, Freya M. Gøbel, Merete Bilde, Aleksandra Marsh, Jonathan P. Reid, Andrew J. Huisman, Ilona Riipinen, Noora Hyttinen, Nanna Myllys, Theo Kurtén, Thomas Bannan, Carl J. Percival, and David Topping
Atmos. Meas. Tech., 11, 49–63, https://doi.org/10.5194/amt-11-49-2018,https://doi.org/10.5194/amt-11-49-2018, 2018
Short summary

Related subject area

Subject: Aerosols | Research Activity: Atmospheric Modelling | Altitude Range: Troposphere | Science Focus: Physics (physical properties and processes)
Hyperfine-resolution mapping of on-road vehicle emissions with comprehensive traffic monitoring and an intelligent transportation system
Linhui Jiang, Yan Xia, Lu Wang, Xue Chen, Jianjie Ye, Tangyan Hou, Liqiang Wang, Yibo Zhang, Mengying Li, Zhen Li, Zhe Song, Yaping Jiang, Weiping Liu, Pengfei Li, Daniel Rosenfeld, John H. Seinfeld, and Shaocai Yu
Atmos. Chem. Phys., 21, 16985–17002, https://doi.org/10.5194/acp-21-16985-2021,https://doi.org/10.5194/acp-21-16985-2021, 2021
Short summary
Less atmospheric radiative heating by dust due to the synergy of coarser size and aspherical shape
Akinori Ito, Adeyemi A. Adebiyi, Yue Huang, and Jasper F. Kok
Atmos. Chem. Phys., 21, 16869–16891, https://doi.org/10.5194/acp-21-16869-2021,https://doi.org/10.5194/acp-21-16869-2021, 2021
Short summary
Air quality deterioration episode associated with a typhoon over the complex topographic environment in central Taiwan
Chuan-Yao Lin, Yang-Fan Sheng, Wan-Chin Chen, Charles C. K. Chou, Yi-Yun Chien, and Wen-Mei Chen
Atmos. Chem. Phys., 21, 16893–16910, https://doi.org/10.5194/acp-21-16893-2021,https://doi.org/10.5194/acp-21-16893-2021, 2021
Short summary
Impact of modified turbulent diffusion of PM2.5 aerosol in WRF-Chem simulations in eastern China
Wenxing Jia and Xiaoye Zhang
Atmos. Chem. Phys., 21, 16827–16841, https://doi.org/10.5194/acp-21-16827-2021,https://doi.org/10.5194/acp-21-16827-2021, 2021
Short summary
What rainfall rates are most important to wet removal of different aerosol types?
Yong Wang, Wenwen Xia, and Guang J. Zhang
Atmos. Chem. Phys., 21, 16797–16816, https://doi.org/10.5194/acp-21-16797-2021,https://doi.org/10.5194/acp-21-16797-2021, 2021
Short summary

Cited articles

AIOMFAC-web: version 2.32, available at: http://www.aiomfac.caltech.edu, last access: 11 August 2020. a, b, c
Aloisio, S., Hintze, P. E., and Vaida, V.: The hydration of formic acid, J. Phys. Chem. A, 106, 363–370, https://doi.org/10.1021/jp012190l, 2002. a
Apelblat, A. and Manzurola, E.: Solubility of oxalic, malonic, succinic, adipic, maleic, malic, citric, and tartaric acids in water from 278.15 to 338.15 K, J. Chem. Thermodyn., 19, 317–320, https://doi.org/10.1016/0021-9614(87)90139-X, 1987. a, b
Apelblat, A. and Manzurola, E.: Solubility of ascorbic, 2-furancarboxylic, glutaric, pimelic, salicylic, and o-phthalic acids in water from 279.15 to 342.15 K, and apparent molar volumes of ascorbic, glutaric, and pimelic acids in water at 298.15 K, J. Chem. Thermodyn., 21, 1005–1008, https://doi.org/10.1016/0021-9614(89)90161-4, 1989. a, b
Apelblat, A. and Manzurola, E.: Solubility of suberic, azelaic, levulinic, glycolic, and diglycolic acids in water from 278.25 K to 361.35 K, J. Chem. Thermodyn., 22, 289–292, https://doi.org/10.1016/0021-9614(90)90201-Z, 1990. a, b
Download
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.
Altmetrics
Final-revised paper
Preprint