Intermolecular interactions of cis-3-hexes-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations
Abstract
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 (V-E), viscosity deviation (Delta eta), refractive index deviation (Delta n(D)) and speed of sound deviation (Delta u) 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 and 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 calculationsSource:
Journal of Molecular Liquids, 2020, 303Publisher:
- Elsevier, Amsterdam
Funding / projects:
- New industrial and environmental application of chemical thermodynamics to the development of the chemical processes with multiphase and multicomponent systems (RS-MESTD-Basic Research (BR or ON)-172063)
DOI: 10.1016/j.molliq.2020.112486
ISSN: 0167-7322
WoS: 000533612700037
Scopus: 2-s2.0-85078990425
Institution/Community
Tehnološko-metalurški fakultetTY - JOUR AU - Zarić, Milana AU - Radović, Ivona AU - Kijevčanin, Mirjana PY - 2020 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4526 AB - 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 (V-E), viscosity deviation (Delta eta), refractive index deviation (Delta n(D)) and speed of sound deviation (Delta u) 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 and 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. PB - Elsevier, Amsterdam T2 - Journal of Molecular Liquids T1 - Intermolecular interactions of cis-3-hexes-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations VL - 303 DO - 10.1016/j.molliq.2020.112486 ER -
@article{ author = "Zarić, Milana and Radović, Ivona and Kijevčanin, Mirjana", year = "2020", abstract = "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 (V-E), viscosity deviation (Delta eta), refractive index deviation (Delta n(D)) and speed of sound deviation (Delta u) 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 and 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.", publisher = "Elsevier, Amsterdam", journal = "Journal of Molecular Liquids", title = "Intermolecular interactions of cis-3-hexes-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations", volume = "303", doi = "10.1016/j.molliq.2020.112486" }
Zarić, M., Radović, I.,& Kijevčanin, M.. (2020). Intermolecular interactions of cis-3-hexes-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations. in Journal of Molecular Liquids Elsevier, Amsterdam., 303. https://doi.org/10.1016/j.molliq.2020.112486
Zarić M, Radović I, Kijevčanin M. Intermolecular interactions of cis-3-hexes-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations. in Journal of Molecular Liquids. 2020;303. doi:10.1016/j.molliq.2020.112486 .
Zarić, Milana, Radović, Ivona, Kijevčanin, Mirjana, "Intermolecular interactions of cis-3-hexes-1-ol or 1-hexanol with n-hexane: Thermodynamic study, FT-IR analysis and quantum chemical calculations" in Journal of Molecular Liquids, 303 (2020), https://doi.org/10.1016/j.molliq.2020.112486 . .