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RESEARCH PRODUCT
Molecular surface calculations on organic compounds
Iñaki TuñónF. VillarEstanislao SillaJuan Luis Pascual-ahuirsubject
Surface (mathematics)chemistry.chemical_compoundAqueous solutionChemistryAqueous solubilityFunctional groupOrganic chemistrychemistry.chemical_elementPhysical and Theoretical ChemistrySolubilityCondensed Matter PhysicsBiochemistryOxygendescription
Abstract The molecular surface area was calculated for 82 hydrocarbons, esters, ethers, alcohols and ketones including linear, branched and cyclic ones. The relationship between the aqueous solubility and the molecular surface area was determined for each family of compounds and for all the families together. The results show that solubility is mainly determined by molecular surface area and that the influence of functional group is the same for all the oxygen containing compounds studied.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1992-02-01 | Journal of Molecular Structure: THEOCHEM |