Thermophysical properties such as density, and speed of sound of binary liquid systems of benzyl acetate (BZA) with 1-alkanols (1-propanol (PPL), 1-butanol (BTL), 1-pentanol (PTL), 1-hexanol (HXL), and 1-heptanol (HPL) at T = (298.15 to 308.15) K under atmospheric pressure, were reported complete composition of benzyl acetate. Using experimental data, thermodynamic properties like molar volume ( \({V}_{\text{m}}\) ), excess molar volume ( \({V}_{\text{m}}^\text{E}\) ), apparent molar volumes ( \({V}_{\text{m},\varnothing ,1}\) and \({V}_{\text{m},\varnothing ,2}\) ), acoustic impedance (Z), isentropic compressibility ( \({k}_{\text{s}}\) ), intermolecular free length (Lf), excess isentropic compressibility ( \({k}_{\text{s}}^{\text{E}}\) ), and excess intermolecular free length ( \({L}_{\text{f}}^{\text{E}}\) ) were considered. Using these data, we may forecast the formation of new molecular interactions between dissimilar components, as well as explain how temperature influences those interactions. Further, the \({V}_{\text{m}}^{\text{E}}\) , and ∆κs variables were fitted using the Redlich–Kister (R–K) equation. Furthermore, the geometrical structure of the monomer and all conceivable H-bonded (molecular interaction) dimers is fully optimized using density functional theory with the Lee–Yang–Parr correlation function (B3LYP) and the 6-311++G(d, p) basis set. An extensive examination of the computational results is carried out to confirm the complex formation through H-bonding.
