Tables for Organic ChemistryThis is a collection of data for organic chemistry. So far the focus has been on solvent properties and chromatography. There are also tools for calculating molecular mass and composition from a formula and vice versa.
Currently (Sep 1, 2015) the database contains 15 163 compounds (14 735 structures) with 6 088 compositions. There are 44 356 properties; 17 044 melting points, 4960 boiling points, 4367 densities, 3 485 refractive indicies, 4 229 dipole moments and 1 682 pKa values.
Care has been taken to exclude fictional/ambigous compounds, calculated properties and duplicates although some such items may remain. The chemical formulas of some structure may be displayed in strange ways - most often the fault is with the home-made drawing program.
If you ask kindly I can provide you with 'slices' of the database as CSV or SDF files.
- →Molecular mass and search by formula
- →Compute a chemical formula from composition
- →Search for a compound by name
- Eluotrope series of solvents for chromatography
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
- Compound classes