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 pK_a 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 a valid return address with any e-mail!

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:

• 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• Evaporation rates have been examined and a model for converting between ASTM and DIN numbers was developed (unpublished).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 An approximation for the calculation of the density was developed allowing the identification of suspicious data (unpublished).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 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

• →Molecular mass and search by formula
• →Compute a chemical formula from composition
• →Search for a compound by name
• →Eluotropic series of solvents for chromatography
• Solvent polarity for linear energy relationships
  • →Dielectric constant (ε₀, relative permittivity) and refractive index (n_D)
  • →Dipole moments (Bond moments)
  • →Solvent polarity according to Dimroth and Reichardt, E_T
  • →Gutmann Acceptor and Donor number, AN and DN
  • →Fawcett Acidity and Basicity, A_p and B_p
  • →Swain Acity and Basity, A and B
  • →Catalán, SPP, SA and SB
  • →Kamlet-Taft solvent parameters, α, β and π^*
  • →Hansen solubility parameters, δ_d, δ_p and δ_h
• 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
    • →Ethanes
    • →Propanes
    • →Butanes
  • →Cycloalkanes
  • →Cyclopentanes
  • →Cyclohexanes
  • →Alkenes / Olefins
  • →Alkynes / Acetylenes
  • →Alcohols
  • →Ethers
  • →Amines
  • →Aldehydes
  • →Ketones
  • →Carboxylic acids
  • →Phenoxyacetic acids
  • →Dicarboxylic acids
  • →Esters
  • →Amides
  • →Substituted benzenes
  • →Phenols
  • →Benzoic acids
  • →Anilines
• Miscellaneous
  • →Polychlorinated biphenyls PCB's
  • →Log P_{Octanol/Water}
  • →pK_a1-values
  • →Viscosity
  • →Aqueous solubility (Log S_w)
  • →Compounds in serum
  • →Evaporation rates