Releases: IUPAC/Dissociation-Constants
v2.3b
This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.
The digitized books in this collection include:
- Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
- Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
- Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972
Updates from previous version:
- Wherever possible, standardized labels like "pK(OH)" into a numerical value "pK1", with the site info ("OH") going into the entry's Remarks. In general, this is to reduce the occurrence of unique pKa types.
- Fixed incorrect acidity types for a small number of compounds.
- Standardized some entry Remarks to avoid minor differences (e.g. extra number of spaces, commas, periods)
v2.3
This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.
The digitized books in this collection include:
- Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
- Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
- Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972
Updates from previous version:
- Fix pKa type or values for ~150 entries (many thanks to pkrezel for identifying some of these.)
- Included digitized reference codes for Perrin Supplement and Serjeant data sources. (Removed image scans.)
- Renamed "solvent" to "cosolvent" and cleaned up many of the entries.
- Miscellaneous fix-ups: fixed structural compound info for a few entries, removed a few erroneous entries.
- Applied "Erratum" updates from the Perrin Supplement to fix some small issues in the Perrin data.
v2-2b
This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.
The digitized books in this collection include:
- Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
- Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
- Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972
Updates from v2.2a:
- Further updates to report for accuracy and clarity
v2.2a
This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.
The digitized books in this collection include:
- Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
- Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
- Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972
Updates from v2.2:
- Update report for wording + stylistic changes
v2.2
This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.
The digitized books in this collection include:
- Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
- Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
- Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972
Updates from v2.1:
- The phenylglycines, perrin3262-3281, despite their names as presented in the text, appear to correspond to the N-phenylglycine forms instead. Their SMILES and InChI have been updated.
- Fixed erroneous pKaH1/pKa1 labels
- Serjeant
- 2291, 2457-2458, 5279, 6373
- Perrin
- 125, 1255, 1948, 1968, 2026, 2700, 3027, 3029, 3040-3051, 3070, 3075, 3076, 3191, 3246, 3231, 3283
- Perrin_supp
- 5111, 5188, 5189, 5291-5293, 6185, 6307, 6438, 6653, 6685, 6689, 6700, 6713, 7491, 7563, 7564, 7592, 7728, 7730, 7737, 7753, 8132, 8259-8261
- Serjeant
v2.1
This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.
The digitized books in this collection include:
- Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
- Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
- Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972
Updates from v2.0:
- Updates a handful of entries with wrong SMILES: perrin_supp: 4250, 6664, 6665, 6667
- Update some entries with pKa ordering inconsistent with the remainder of the dataset:
- Perrin:
- 1876, 2862, 2867, 3109, 3192, 3198, 3215, 3252, 3302
- Perrin Supplement:
- 5082, 7699, 7700, 7497, 7505, 7554-7557, 7566, 7593,7596-7598, 7600, 7603-7611, 7619, 7623
- Serjeant:
- 3217, 3224, 3229, 3231, 3824, 4365, 4776, 4777, 5869, 6021
- Perrin:
v2.0
This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the IUPAC pKa Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.
Changes from v1.0:
- Correction of erroneous pKa types for amphoteric molecules
- Addition of SMILES strings for several thousand new entries, based on manual translation of IUPAC name to SMILES strings
- New descriptive metadata columns including "solvent", "acidity label"
- Fixed some entries missing pressures in "pressure" column
- Fixed dozens of typos in digitization, including several outliers that were off by many pH units
- Temperatures are now processed to mostly be numeric/floats, with the original temperature data still retained in "original_T" column
- InChI strings
- Unique entry IDs (old IDs were not unique)
- Scans for references from the Serjeant work
Full Changelog: v1-0_initial-release...v2-0
v1.0
This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset.
This is the first release of this dataset. The detailed process of digitization and curation of this dataset can be found in the IUPAC pKa Data Digitization Report attached in this repository. Our validation process is ongoing and will continue. Please be advised that a few errors and inconsistencies may still exist.
The digitized books in this collection include:
- Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
- Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
- Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972
For more information, please review the repository IUPAC/Dissociation-Constants.