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Computation of total molecular surface area from gas phase ion mobility data and its correlation with aqueous solubilities of hydrocarbons
Author(s) -
Lande S. S.,
Hagen D. F.,
Seaver A. E.
Publication year - 1985
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.5620040307
Subject(s) - chemistry , ion , molecule , alkane , aqueous solution , solubility , phase (matter) , hydrocarbon , molecular dynamics , thermodynamics , analytical chemistry (journal) , chemical physics , computational chemistry , organic chemistry , physics
Gas 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.