Tables

Tables for Organic Chemistry

This is a collection of data and tools for organic chemistry. Most pages here are based on an underlying database relating properties to chemical structures.
Currently (2023) the database contains 50 000 compounds. There are approximately 200 000 properties including melting points for 29 000 compounds, 9 000 boiling points, 13 000 densities, 9 000 refractive indices, 5 000 dipole moments and 2 000 pKa values.
Substances that are mixtures have (mostly) been excluded with the exception of racemates.
The chemical formulas of some compounds are displayed in strange ways - most often the fault is with the home-made drawing program.
Extracts of the database as CSV, TSV or SDF files are available on request. (🖂 )
Always remember to include what data You need, which format, and a valid return address with any request!

October 2023: Refractive indices have been examined. Because there is a correlation between the refractive indices and densities it is difficult to determine the source of discrepancies. Two things stand out; inorganic compounds are more likely to deviate and data that seems to originate in catalogues is often inaccurate.
Determining the accuracy of data that originates from a single source is often difficult.
September 2023: April 2023: Update of database is ongoing. Data from additional sources is being added and a plan for validation of compounds and properties is being developed.
April 2020: InChiKeys and SMILES have been added. About 500 compounds are still lacking valid descriptors.

Content