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 (Jan 1, 2020) the database contains 50 000 compounds. There are approximately 200 000 properties including melting points for 29 000 compounds, 8 000 boiling points, 13 000 densities, 9 000 refractive indicies, 5 000 dipole moments and 2 000 pK_a values.
Substances that are mixtures have 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 or SDF files are available on request. (🖂 )
Remember to include a valid return address with any e-mail. (I'm talking to you, Tim)

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.

• →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