Gas Chromatographic Retention Data

This release includes retention data and related information abstracted from journal articles, technical reports and internet sources that were published over the period 1958-2003.

The following types of retention indices are represented:

• Isothermal Kovats retention indices [1]

  I_x = 100n + 100[log(t_x) − log(t_n)] / [log(t_n+1) − log(t_n)]

• Non-isothermal Kovats retention indices (from temperature-programming, using definition of Van den Dool and Kratz [2])

  I_x = 100n + 100(t_x-t_n) / (t_n+1 − t_n)

• Lee retention indices [3] (isothermal and non-isothermal data)

where t_n and t_n+1 are retention times of the reference n-alkane hydrocarbons eluting immediately before and after chemical compound “X”; t_x is the retention time of compound “X”. Lee retention indices are determined by analogy with Kovats indices for the following reference compounds: benzene, naphthalene, phenanthrene, chrysene and picene.

Retention information is presented in the following fields:

1. Chemical compounds are represented by
   • Chemical name
   • Chemical structure ('MOL-file' format)
   • InChI (IUPAC International Chemical Identifier)
   • CAS registry number, where available (or retention data base unique number)
2. Retention data value.
3. Dimensions of retention data (may be Kovats index, Lee index, isothermal and non-isothermal data)
4. Column specification (when available):
   • type of column (packed, capillary)
   • stationary phase specification
   • column dimensions
   • stationary phase thickness (capillary column)
   • characterization of solid support (packed column)
   • carrier gas
5. Description of temperature conditions:
   • isothermal (single temperature)
   • linear temperature program (temperature-program description)
   • complex temperature program (all segment are specified)
6. Literature source: includes full bibliographic citation

The present release contains gas-chromatographic information only for non-polar and slightly polar stationary phases:

1. 100% methyl silicone (DB-1, OV-101, SE-30, CP-Sil 5CB, HP-1 etc).
2. 5% diphenyl, 95% methylpolysiloxane stationary phase (DB-5, HP-5, Ultra-2, RTX-5, CP Sil 8 CB)
3. Squalane, Apiezones, Apolane

A list of stationary phases in the database can be found here.

References

1. Kovats, E., Helv. Chim. Acta, 1958, 41, 1915.
2. Van Den Dool, H., Kratz, P.D., J. Chromatography, 1963, 11, 463-471.
3. Lee, M.L., Vassilaros, D.L., White, C.M., Novotny, M., Anal. Chem., 1979, 51(6), 768-773.