Abstract

In this paper, volumetric and viscometric analyses of ascorbic acid and thiamine hydrochloride in caffeine (C) aqueous solution at different mass fractions over the temperature range (298.15K–318.15K) and at 1 atm pressure have been implemented. All analyses have been interpreted in terms of solute-solute, solvent-solvent, and solute-solvent interactions of the considered system. The parameters such as apparent molar volume (φv) and limiting apparent molar volume (φv0), have been estimated from the density data. Falkenhagen A-co-efficients and Viscosity B-co-efficients have been predicted from viscosity by implementing the Jones–Dole equation. The Hepler’s constant and RM have been evaluated. Density functional theory calculation predicts themode of binding which correlates with the practical observations. By the help of physicochemical and computational techniques, we found that vitamins behave as structure breakers in C solution.