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

Viewed

Total article views: 2,581 (including HTML, PDF, and XML)
HTML PDF XML Total Supplement BibTeX EndNote
1,688 836 57 2,581 264 50 42
  • HTML: 1,688
  • PDF: 836
  • XML: 57
  • Total: 2,581
  • Supplement: 264
  • BibTeX: 50
  • EndNote: 42
Views and downloads (calculated since 26 May 2020)
Cumulative views and downloads (calculated since 26 May 2020)

Viewed (geographical distribution)

Total article views: 2,581 (including HTML, PDF, and XML) Thereof 2,605 with geography defined and -24 with unknown origin.
Country # Views %
  • 1
1
 
 
 
 

Cited

Latest update: 25 Dec 2024
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.
Read more
Altmetrics
Final-revised paper
Preprint