Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents
Creators
-
1.
University of Tartu
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2.
Massachusetts Institute of Technology
- 3. Universitat de Barcelona
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4.
Université Côte d'Azur
Description
This compilation includes more than 9000 pKa values determined in seven dipolar non-hydrogen-bond-donor solvents (dimethyl sulfoxide, acetonitrile, N,N-dimethylformamide, pyridine, acetone, propylene carbonate, tetrahydrofuran) for close to 5000 acids collected from around 800 original works published during the last sixty years. The data have been critically evaluated on the basis of defined quality criteria and depending on situation, kept as they were originally published, marked as doubtful/unreliable (2700 values) or corrected (around 2400 values).
To enable automated processing and mining, the data are presented as an XLSX file, together with structural codes, compound class qualifiers and comments.
All citations should refer to the manuscript:
Ivo Leito, Ivari Kaljurand, Mare Piirsalu, Sofja Tshepelevitsh, Jonathan Wenyuan Zheng, Martí Rosés, Jean-François Gal. Acid Dissociation Constants in Selected Dipolar non-Hydrogen-Bond-Donor Solvents. Pure Appl. Chem. 2025 https://doi.org/10.1515/pac-2024-0276
Notes
The pKa_Dictionary.xlsx includes thousands of embedded image files, which may cause the file to load slowly on some software/device combinations. For best results, we recommend opening the file using Microsoft Excel or LibreOffice Calc.
Notes
Changed in Version 1.4.0: InChI strings were changed from FixedH to Standard format.
Files
README.txt
Files
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