Molecular interactions in binary mixtures: a study using 2-ethyl-1-hexanol and various amines, correlation with the Jouyban–Acree model, FTIR, and DFT at different temperatures

The viscous flow of 2-ethyl-1-hexanol with substituted benzyl amines (N,N-dimethyl benzyl amine (J1), dibenzyl amine (J2), and N-methyl benzyl amine (J3)) was demonstrated to be activated by binary mixtures with excess properties such as excess molar volume(VE), excess isentropic compressibility(KSE), deviation in viscosity (Δη), and excess Gibbs free energy(ΔG∗E), at specific compositions and temperatures between 303.15 K, 308.15K, and 313.15 K. These properties were calculated using experimentally determined densities, viscosities, and sound speeds. The main molecular interactions were found using the Prigogine-Flory-Patterson (PFP) speculation. The measured density and speed of sound data were correlated using the Jouyban-Acree approach model, and the accuracy was evaluated using mean relevant deviation (MRD) and independent relation deviations (IRD). The measurement data reliability was further corroborated by FTIR studies. The characteristics of chemical, kinetic, and electrical reactivity were examined using B3LYP/6–31 G**(d,p) density functional theory.

Publication Details

Journal
Figshare
Published
2025-01-01
DOI
https://doi.org/10.6084/m9.figshare.28916823.v1
Primary Topic
Thermodynamic properties of mixtures
Type
article
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article

Molecular interactions in binary mixtures: a study using 2-ethyl-1-hexanol and various amines, correlation with the Jouyban–Acree model, FTIR, and DFT at different temperatures

Figshare
Thermodynamic properties of mixtures
article

Molecular interactions in binary mixtures: a study using 2-ethyl-1-hexanol and various amines, correlation with the Jouyban–Acree model, FTIR, and DFT at different temperatures

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Abstract

The viscous flow of 2-ethyl-1-hexanol with substituted benzyl amines (N,N-dimethyl benzyl amine (J1), dibenzyl amine (J2), and N-methyl benzyl amine (J3)) was demonstrated to be activated by binary mixtures with excess properties such as excess molar volume(VE), excess isentropic compressibility(KSE), deviation in viscosity (Δη), and excess Gibbs free energy(ΔG∗E), at specific compositions and temperatures between 303.15 K, 308.15K, and 313.15 K. These properties were calculated using experimentally determined densities, viscosities, and sound speeds. The main molecular interactions were found using the Prigogine-Flory-Patterson (PFP) speculation. The measured density and speed of sound data were correlated using the Jouyban-Acree approach model, and the accuracy was evaluated using mean relevant deviation (MRD) and independent relation deviations (IRD). The measurement data reliability was further corroborated by FTIR studies. The characteristics of chemical, kinetic, and electrical reactivity were examined using B3LYP/6–31 G**(d,p) density functional theory.

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