Development of structure/property relation based on surface thermodynamic properties of alkyl-pyridine and aliphatic amines

► Establishing relation between liquid surface properties and molecular-descriptor. ► Employing liquid state dipole moment as molecular-descriptor. ► Applying quantum chemical calculations and PCM method to pyridines and amines. ► Correlating surface properties to orientation of surface molecules. ► Achieving insight into existing solvation issues from liquid surface properties.