Experimental, theoretical, computational and spectroscopic analysis in binary liquid mixtures containing 1-propanol and C-1 to C-4 alkyl acetates (T = 298.15–318.15 K): Physicochemical properties and molecular interaction studies

Abstract

The molecular interactions between 1-propanol (1P) (1) and alkyl acetates (AAc) (C1-C4) (2) were examined by understanding of thermophysical properties of given binary liquid mixtures. Density (ρ), viscosity (η) and speed of sound (u) were measured for 1P, AAc and their binary mixture at T = 298.15–318.15 K with interval of 5 K at 0.1 MPa. Experimental data of ρ, η and u were used to evaluate VmE (excess molar volume), uE (excess ultrasonic speed), Δη (deviation in viscosity), ksE (excess molar isentropic compressibility), G∗E (excess Gibbs free energy of activation of viscous flow), VfE (excess free volume), LfE (excess intermolecular free length) and VaE (excess available volume) and correlated with R.K. (Redlich-Kister polynomial) equation. VmE data was also examined in term of Graph theoretical approach (GTA) and Prigogine-Flory-Patterson (PFP) theory. Δη were analyzed by Bloomfield and Dewan model (BFD) and also examined in terms of Graph theoretical approach (GTA). The u data was examined by different correlations like Van Dael, Nomoto, JFLT (Jacobson’s free length theory), Impedance dependence and CFT (Schaaff’s collision factor theory). FT-IR spectroscopic studies provide important information for understanding the intermolecular interactions between 1P (1) and AAc (2) components in the binary mixture which is also recognized by GTA. Further, DFT studies indicated the strength of molecular interactions and supported the graph theory in predicting probable associative molecular species in the liquid mixtures.