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

This study investigates the density $\left(\rho \right)$ and viscosity $\left(\eta \right)$ 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 $\left(V_m^E\right)$, and deviation in viscosity $\left(\Delta \eta \right)$ for the binary mixtures were calculated by experimentally measured $\rho$ and $\eta$ data at all temperatures. The $V_m^E$ and $\Delta \eta$ 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 ($x_1\simeq 0.40-0.50$) of HBM. The excess properties were associated with the RK polynomial equation. To examine the intermolecular interactions between the binary (1 + 2) mixtures, the $V_m^E$ 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 ($\Delta G^{\ast E}$) was computed utilizing $\eta$ data. Additionally, FT–IR spectroscopy supported the development of H-bonding between the constituents’ molecules.