Abstract
AbstractGas phase ion mobility data of molecular ions were utilized to estimate the total molecular surface area (TSA) of neutral molecules. Assumptions are made in the first approximation that ions/molecules can be represented as equivalent hard spheres and that the radii of the neutral molecule and its gas phase molecular ion are equal. TSA values derived from experimental ion mobilities measured by plasma chromatography compared reasonably (±5%) with TSA data derived from computer‐simulated molecular models for the polynuclear aromatic hydrocarbons, butylbenzene isomers and linear alkanes. The known relationship between logarithms of aqueous solubility and TSA for the solute was examined utilizing TSA values derived from ion mobility data. Correlation coefficients exceeded 0.95 for aromatic hydrocarbons and for linear alkanes of fewer than 12 carbons but not for longer alkane chains.
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