IUPAC/Dissociation-Constants: Digitized pKa Data from IUPAC Publications

Digitized dissociation constant data for organic acids and bases from three IUPAC reference books published between 1965 and 1979. The dataset was created by Jonathan W. Zheng at MIT and includes labeled data, a digitization report, and method keys. This is the first release, and the validation process is ongoing, so some errors may exist.

Use Cases

• Predicting pKa values for organic molecules based on digitized reference data.
• Training models to understand structure-property relationships for acids and bases.
• Validating computational chemistry methods against standardized experimental data.
• Building knowledge bases for chemical compound properties.

Strengths

• Data is sourced from three authoritative IUPAC reference books: Serjeant (1979), Perrin (1965), and Perrin Supplement (1972).
• Includes a detailed digitization report documenting the curation process.
• Released under an Open Access (green) license, facilitating reuse.

Limitations

• The validation process is described as ongoing, and a few errors and inconsistencies may still exist.
• Row count, column details, and file formats are unknown, limiting suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

International Union of Pure and Applied Chemistry (IUPAC) publications digitized by MIT.

Collection Method

Manual digitization and curation from printed reference books, as detailed in an attached report.

Time Range

Reference books published 1965-1979.