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 (2024) the database contains 60 000 compounds. There are almost 300 000 properties including melting points for 29 000 compounds, 9 000 boiling points, 13 000 densities, 9 000 refractive indices, 5 000 dipole moments, 9 000 octanol-water partition coefficients 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!
May 2024: Properties related to functional groups have been added.
October 2023: Refractive indices have been examined. Because there is a correlation between the refractive indices and densities it is difficult to pinpoint the source of discrepancies. Two things stand out; inorganic compounds are more likely to deviate and data that originate in catalogues is often inaccurate.
Determining the accuracy of data that originates from a single source is often difficult.
September 2023:
- Hansen δ values have been corrected so that all values are using the same units. Additional values have been added.
- Evaporation rates have been examined and a model for converting between ASTM and DIN numbers was developed (unpublished). An approximate relation between vapour pressure and evaporation rate (ASTM) was developed.
- The densities in the database have been examined and some incorrect values were corrected or removed. An approximation for the calculation of the density was developed allowing the identification of suspicious data (unpublished).
April 2020: InChiKeys and SMILES have been added. About 500 compounds are still lacking valid descriptors.
Content
- →Molecular mass and search by formula
- →Compute a chemical formula from composition
- →Search for a compound by name
- →Eluotropic series of solvents for chromatography
- Functional groups
- Solvent polarity for linear energy relationships
- →Dielectric constant (ε0, relative permittivity) and refractive index (nD)
- →Dipole moments (Bond moments)
- →Solvent polarity according to Dimroth and Reichardt, ET
- →Gutmann Acceptor and Donor number, AN and DN
- →Fawcett Acidity and Basicity, Ap and Bp
- →Swain Acity and Basity, A and B
- →Catalán, SPP, SA and SB
- →Kamlet-Taft solvent parameters, α, β and π*
- →Hansen solubility parameters, δd, δp and δh
- Lewis bases - Gutmann DN and Maria & Gal BF3
- Compound classes
- Homologous series
- →Alkanes
- →Alkenes
- →Alkynes
- →Alkyl fluorides
- →Alkyl chlorides
- →Alkyl bromides
- →Alkyl iodides
- →Alcohols
- →Aldehydes
- →Methyl ketones
- →Carboxylic acids
- →Alkanes / Aliphatics
- →Cycloalkanes
- →Alkenes / Olefins
- →Alkynes / Acetylenes
- →Alcohols
- →Ethers
- →Amines
- →Aldehydes
- →Ketones
- →Carboxylic acids
- →Phenoxyacetic acids
- →Dicarboxylic acids
- →Esters
- →Amides
- →Substituted benzenes
- →Phenols
- →Benzoic acids
- →Anilines
- Miscellaneous
- Links