Correlation of Retention Times With Molecular Topology for Saturated Aliphatic Ketones

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Abstract
Existing approaches for the correlation of the retention times in gas phase chromatography with molecular structure are classified and critically discussed. The application of the DARC topological system to the correlation of the relative retention times of 39 branched and linear saturated aliphatic ketones is presented. This novel approach leads to a seven-parameter equation which includes contributions associated with the occupation of positions in the molecular graph and interactions between occupied positions. This equation correlates accurately the data for the compounds studied and can be used for the prediction of the retention times of at least 50 others. The behavior of hexa-substituted ketones is found to be in accord with that observed in previous spectroscopic studies, in that a particularly large interaction term is involved.

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