Experimental and theoretical studies of binary liquid mixtures containing methyl 2-hydroxyisobutyrate and alkanol (C3-C4) at 288.15 K-323.15 K

Abstract

This study investigates the density (ρ) and viscosity (η) of a binary mixture of methyl 2-hydroxyisobutyrate (HBM) with alkanol such as isomers of propanol and n–butanol at pressure 0.1 MPa and at T = 288.15 K–323.15 K. The excess molar volume (VmE), and deviation in viscosity (Δη) for the binary mixtures were calculated by experimentally measured ρ and η data at all temperatures. The VmE and Δη values exhibited a negative trend for HBM and alkanol systems and to become increasingly negative as temperature increased. For all the systems, minima occur at about (x1≃0.40-0.50) of HBM. The excess properties were associated with the RK polynomial equation. To examine the intermolecular interactions between the binary (1 + 2) mixtures, the VmE and viscosity data were analyzed using a graph theoretical approach (GTA), molecular dynamics (MD) simulations and numerous correlations. Moreover, the excess free energy of activation (ΔG∗E) was computed utilizing η data. Additionally, FT–IR spectroscopy supported the development of H-bonding between the constituents’ molecules.