Intermolecular interactions of cis-3-hexen-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations
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Thermodynamic properties (density, viscosity, refractive index and speed of sound) of pure substances cis-3-hexen-1-ol, 1-hexanol and n-hexane and their binary systems cis-3-hexen-1-ol + n-hexane and 1-hexanol + n-hexane were measured. All measurements are reported in the range (288.15 to 318.15) K at seven temperatures and at atmospheric pressure. Excess molar volume (VE), viscosity deviation (Δη), refractive index deviation (ΔnD) and speed of sound deviation (Δu) were calculated based on the experimental data. Derivate properties were fitted using Redlich-Kister equation. Additionally, for analyzing the molecular interaction, the FT-IR spectroscopy and quantum chemical calculations were performed. The results show differences in viscosity deviation between cis-3-hexen-1-ol + n-hexane and 1-hexanol + n-hexane mixtures, indicating some specific role of double bonds in properties of the mixtures. The FT-IR spectra indicate change in double bond frequency between pure cis-3-hexen-1-ol an...d mixture of cis-3-hexen-1-ol + n-hexane, and quantum chemical calculations confirmed the possibility of double bond influence on the properties of the mixtures.
Keywords:cis-3-Hexen-1-ol / Binary mixtures / Thermophysical properties / FT-IR / Quantum chemical calculations
Source:Journal of Molecular Liquids, 2020, 303, 112486-