Prediction of thermodynamic parameters in gas chromatography from molecular structure: hydrocarbons.

Theoretical prediction of gas-chromatographic retention times could be used as an additional method for a more accurate identification of organic compounds during GC/MS analysis. Two separate quantitative structure-property relationship models were introduced for the calculation of thermodynamic values (DeltaH degrees, DeltaS degrees) for aliphatic and aromatic hydrocarbons. These values are required for the calculation of retention times in temperature programmed gas chromatography.