Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents

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 (2600 values) or corrected (around 2500 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. Submitted in 2024. All citations should correspond to the article that will be published in Pure and Applied Chemistry. Until the publication is available, citations to this repository are also acceptable: Leito, I., Kaljurand, I., Piirsalu, M., Tshepelevitsh, S., Zheng, J., Roses, M., & Gal, J.-F. (2024). Acid Dissociation Constants in Selected Dipolar non-Hydrogen-Bond-Donor Solvents. Access at https://zenodo.org/records/12608877. Note: 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.