Computation of non-linearity parameter (B/A), molecular radius (r m ) and intermolecular free length (L f ) for H 2 O, C 6 H 6 , C 6 H 12 , CH 3 OH, C 2 H 5 OH and their deuterium-substituted compounds have been carried out at four different temperatures, viz., 293.15, 303.15, 313.15 and 323.15 K. The aim of the investigation is an attempt to study the isotopic effects on the non-linearity parameter and the physicochemical properties of the liquids, which in turn has been used to study their effect on the intermolecular interactions produced thereof.