Gibbs Free Energy Of Activation Research Articles

First-principles Study of Solvent Polarity Effects in the Menshutkin Reaction

First-principles Study of Solvent Polarity Effects in the Menshutkin Reaction

Study on the molecular interactions of binary mixtures of N-methyl benzyl amine with halo methane’s through thermodynamic properties and correlation with the Jouyban–Acree model

ABSTRACT The thermodynamic and transport properties of binary mixtures of N-methyl benzyl amine (NMBA) with halo methane compounds at temperatures from 303.15 K to 313.15 K were investigated. The study analysed the excess molar volume, excess isentropic compressibility, deviation in viscosity, and excess Gibbs free energy for activation of viscous flow using measured densities (ρ), viscosities (η), and speeds of sound (u). The research also examined the impact of the inductive effect on excess properties concerning intermolecular attractive forces between the respective constituents. Furthermore, the Jouyban–Acree model was employed to correlate density, speed of sound, and viscosity with composition and obtained good agreement.

Co(II)-N4 Catalysts for the Coupling of CO2 with Epoxides into Cyclic Carbonates: Catalytic Activity, Computational and Kinetic Studies.

In this study, we synthesized and characterized a series of cobalt(II) complexes bearing linear tetradentate N4 ligands. These Co(II)-N4 complexes proved to be efficient catalysts for the cycloaddition reaction between carbon dioxide and epoxides even at room temperature and 1 bar pressure of carbon dioxide without the need for solvents or cocatalysts. Furthermore, when combined with (triphenylphosphoranylidene)ammonium chloride (PPNCl) as a cocatalyst, the Co-N4 catalysts exhibited an impressive turnover frequency of up to 41,000 h-1 for coupling of epichlorohydrin/CO2. These Co(II)-N4 catalysts were found to have excellent stability and reusability, retaining their catalytic activity after they were recycled seven times. Density functional theory (DFT) calculations provided a comprehensive mechanism for the cycloaddition reaction, indicating that the rate-determining step is the epoxide ring opening, in both the presence and absence of PPNCl. Further kinetic studies allow us to determine the activation parameters (ΔH‡, ΔS‡, and ΔG‡ at 25 °C) of the coupling reaction using the Eyring equation. The Gibbs free activation energy obtained from the kinetic studies was in close agreement with that of the DFT calculations. The substituent effect on the cycloaddition reaction of CO2 with various substituted styrene oxides was also examined for the first time.

Study on the molecular interactions of some binary mixtures through thermodynamic properties and FT-IR spectra and correlation with the Jouyban–Acree model

ABSTRACT Densities (ρ), speeds of sound (u) and viscosities (η) were measured for three binary mixtures of propargyl alcohol with tetra chloromethane, trichloromethane, and dichloromethane from 303.15 K to 313.15 K at atmospheric pressure across the composition range. Excess molar volume, excess isentropic compressibility, deviation in viscosity, and excess Gibbs free energy of activation of viscous flow were calculated. Partial molar properties and infinite dilution molar partial properties were also determined for each system. Results suggest heteroassociates forming cross complexes and chemical forces with specific interactions. PFP theory was used to identify the predominant molecular interactions. The Jouyban–Acree model findings were discussed, considering mean relative deviation (MRDs) and individual relative deviation (IRD) between calculated and experimental data. FTIR studies were included to corroborate the experimental findings.

Fibrinolytic enzyme from Arthrospira platensis: Kinetic and thermodynamic investigation

Fibrinolytic enzymes from microorganisms have been investigated by their potential application as thrombolytic agents. Previous studies show that the fibrinolytic enzyme from Arthrospira platensis (FEAP) is stable at human physiological temperature (<50 °C) and pH (6.0–10.0). Understanding of the kinetic/thermodynamic characteristics is important to make the advances for industrial applications feasible. Therefore, a kinetic/thermodynamic analysis of FEAP was performed on the fibrin hydrolysis and enzyme thermoinactivation. Results showed two Michaelis-Menten-type profiles with two plateaus, revealing high affinity for the substrate with low Michaelis constant values (0.02 and 6.37 µg∙mL−1). The activation energy of the hydrolysis catalyzed by FEAP and the standard enthalpy variations of reversible enzyme unfolding were 49.65 and 107.01 kJ∙mol−1, respectively. When the temperature increased from 40 to 70 °C, the deactivation rate constant increased from 0.0050 to 0.0134 min−1, while the half-life decreased from 138.62 to 51.72 min. These results allowed to estimate the activation energy (E*d = 27.50 kJ∙mol−1), enthalpy (24.64 ≤ ΔH*d ≤ 24.89 kJ∙mol−1), entropy (−209.86 ≤ ΔS*d ≤ −210.10 J∙mol−1∙K−1), and Gibbs free energy (90.61 ≤ ΔG*d ≤ 96.74 kJ∙mol−1) of thermal denaturation. The data suggest that FEAP is a promising and thermostable biocatalyst that could be exploited for industrial applications.

Revealing the Critical Role of Global Electron Density Transfer in the Reaction Rate of Polar Organic Reactions within Molecular Electron Density Theory.

The critical role of global electron density transfer (GEDT) in increasing the reaction rate of polar organic reactions has been studied within the framework of Molecular Electron Density Theory (MEDT). To this end, the series of the polar Diels-Alder (P-DA) reactions of cyclopentadiene with cyanoethylene derivatives, for which experimental kinetic data are available, have been chosen. A complete linear correlation between the computed activation Gibbs free energies and the GEDT taking place at the polar transition state structures (TSs) is found; the higher the GEDT at the TS, the lower the activation Gibbs free energy. An interacting quantum atoms energy partitioning analysis allows for establishing a complete linear correlation between the electronic stabilization of the electrophilic ethylene frameworks and the GEDT taking place at the polar TSs. This finding supports Parr's proposal for the definition of the electrophilicity ω index. The present MEDT study establishes the critical role of the GEDT in the acceleration of polar reactions, since the electronic stabilization of the electrophilic framework with the electron density gain is greater than the destabilization of the nucleophilic one, making a net favorable electronic contribution to the decrease in the activation energy.

Co-pyrolysis of vineyards biomass waste and plastic waste: Thermal behavior, pyrolytic characteristic, kinetics, and thermodynamics analysis

Biomass and waste plastic (WP) co-pyrolysis can reduce the oxygen content of pyrolysis oil and improve its quality. However, the current understanding of the interaction mechanisms during the co-pyrolysis process remains unclear and incomplete, hindering its further development. In this study, the thermal behaviors and pyrolytic characteristics of biomass co-pyrolysis with WP were investigated using TG-FTIR and Py-GC/MS, and kinetics and thermodynamics were further explored. The results indicated a significant interaction between biomass and WP during co-pyrolysis. The WP was softened by heat during the early stages of pyrolysis to envelop the biomass, thereby inhibiting the release of volatile components. In the later stage it showed a facilitating effect, where, free radicals generated from the biomass initiate the destruction of the WP polymer chains releasing hydrogen radicals. In turn, the hydrogen radicals act on the pyrolysis of the biomass to promote the production of aromatic hydrocarbons. The kinetics and thermodynamics analysis also revealed that co-pyrolysis reduces the activation energy and Gibbs free energy. This study promotes the synergistic disposal of two solid wastes and has the significance of realizing the green and efficient preparation of high-quality pyrolysis oil.

Thermo physical properties and IR spectral studies of some binary liquid mixtures and correlation with the Jouyban–Acree model

ABSTRACT Excess molar volume, excess isentropic compressibility, deviation in viscosity and excess Gibbs free energy for activation of viscous flow for binary mixtures of propargyl alcohol (J) with benzyl aldehyde (J1), benzylamine (J2) and benzyl alcohol (J3) components with selected compositions were determined from the measured values of densities (ρ), viscosities (η), and speeds of sound (u) of pure components and their mixtures from 303.15 K to 313.15 K. The effect of various functional groups on the excess properties has been discussed in terms of attractive forces between the components. The results of the Jouyban-Acree model are discussed in terms of the mean relative deviation and individual relative between the calculated and experimental densities, speed of sound, and viscosities as an accuracy criterion.FTIR studies have also been added to confirm the experimental findings of the investigated mixtures

Study of the intermolecular interaction in hydrophobic deep eutectic solvent of (2-n-octyl-4-isothiazolin-3-one + 1-decanol) from the density, viscosity, thermodynamic, spectroscopic and quantum chemical calculations

Hydrophobic deep eutectic solvents (HDESs) are considered as green solvents and have been developed rapidly in recent years, which are widely used in diverse applications. In this study, we introduce a binary system composed of 2-n-octyl-4-isothiazolin-3-one (OIT) as a novel hydrogen bond acceptor (HBA) and 1-decanol as a hydrogen bond donor (HBD) under atmospheric pressure. The fundamental physicochemical properties, including density and dynamic viscosity, of the binary systems with various mole ratios were measured at temperatures of 293.15 K, 303.15 K, 313.15 K, 323.15 K, and 333.15 K. The excess molar volume (VmE), viscosity deviation (Δη) and excess Gibbs free energy (ΔG∗E) for activation of viscous flow were calculated and fitted according to the Redlich-Kister type polynomial equation. Furthermore, the spectral analysis (FTIR, UV–vis and 1H NMR) confirmed the presence of intermolecular hydrogen bonding in the binary systems. In addition, quantum chemical calculations revealed that there may be multiple modes of hydrogen bond formation between OIT molecule and 1-decanol molecule. However, selecting the most energetically favorable point, the most prominent hydrogen bond was found to be between the amide O atom of OIT and the hydroxyl H atom of 1-decanol.

Excess properties for binary liquid mixtures of Hexylene glycol with ketones at different temperatures and correlation with the Jouyban–Acree model

ABSTRACT Excess molar volume, excess isentropic compressibility, deviation in viscosity, and excess Gibbs free energy of activation of viscous flow for binary mixtures of Hexylene glycol (2-methyl-pentanediol-2,4 or MPD) with aliphatic ketones (4-hydroxy-4-methyl-pentan-2-one (J1), 4-methyl-pentan-2-one (J2), and pentan-2-one (J3)) components selected compositions were determined from the measured values of densities (ρ), viscosities (η), and speeds of sound (u) of pure components and their mixtures from 303.15 K to 313.15 K. The results were analysed in terms of intermolecular interactions or hydrogen bonding or hetero-association interactions in the binary mixtures. Finally, the Prigogine-Flory-Patterson (PFP) theory is applied to identify the most predominant molecular interaction. The results of the Jouyban-Acree model are discussed in terms of mean relative deviation (MRDs) and individual relative deviation (IRD) between calculated and experimental densities, speeds of sound, and viscosities as an accuracy criterion.

Density, viscosity, excess properties, and intermolecular interaction of propylene glycol methyl ether + 1,2-propylenediamine binary system

In this work, the systematic measurements of physicochemical properties, viz., density (ρ) and viscosity (η) values of propylene glycol methyl ether (PGME) + 1,2-propylenediamine (1,2-PDA) binary system, including pure substances, over the entire mole fraction range at the temperatures of T/K = (298.15 to 318.15) under atmospheric pressure of P = 100.5 kPa. The fundamental data were used to calculate several excess properties, including excess molar volume (VmE), viscosity deviation (Δη), and excess activation Gibbs free energy (ΔG∗E). Meanwhile, the work further investigated the values of thermal expansion coefficient (αp), partial molar volume (V¯) and apparent molar volume (Vφ), thereby offering a comprehensive understanding on non-ideal behavior of the binary system. Furthermore, the variations in ρ values with various molar ratios and temperatures were evaluated through Jouyban-Acree model and nonlinear least squares method. Simultaneously, Grunberg-Nissan model, Eyring-Margules model, Heric model, and McAllister model, were used to fit the dependence of η values on the molar ratio. Arrhenius equation was employed to fit the temperature dependency of η values. In addition, Redlich-Kister (R-K) equation was utilized to fit the VmE, Δη, and ΔG∗E values of binary system. Based on spectral analyses of Raman, ultra-violet (UV), and 1H Nuclear Magnetic Resonance (NMR) and density functional theory (DFT) calculation, the intermolecular hydrogen bond (IHB) of PGME with 1,2-PDA was discussed in depth.

A Comprehensive Study of Structural, Thermal, and Dielectric Properties of Melt-Processed Polypropylene/Ni0.9Zn0.1Fe2O4 Nanocomposites

This article explores the processing of structural, thermal, and dielectric properties of polypropylene (PP) polymer nanocomposites modified with Ni0.9Zn0.1Fe2O4. The PP/Ni0.9Zn0.1Fe2O4 nanocomposites are manufactured by the melt-processing method using a Brabender Polyspeed B. The XRD and FTIR structural investigations assure good incorporation of Ni0.9Zn0.1Fe2O4 into the PP matrix. It should be noted that adding Ni0.9Zn0.1Fe2O4 NPs to the PP polymer matrix enhances the polymer’s thermal stability. Utilizing the Coats–Redfern model, kinetic thermodynamic parameters such as activation energy (Ea), enthalpy (ΔH), entropy (ΔS), and Gibbs free energy (ΔG*) are deduced from TGA data. The dielectric results showed an increase in ε′ with the introduction of nanoparticles into the PP matrix. As the content of Ni0.9Zn0.1Fe2O4 NPs in these nanocomposite films increases, the loss tangent values decrease at higher frequencies while increasing at lower frequencies. The estimated εs and ε∞ of PP nanocomposites using Cole–Cole plots reveal an improvement when NPs are added to PP. We believe that the proposed work suggests a relevant step towards the practical application of PP/Ni0.9Zn0.1Fe2O4 nanocomposites.

Enhancing mangosteen peel drying: Impact of ethanol pre-treatment, vacuum pulsing, and blaching on process efficiency and bioactive compound levels

The processing of mangosteen yields a substantial volume of waste material. One efficient method for harnessing the potential of mangosteen peels is through their exposure to a drying process. This study investigated pre-treatment methods, ethanol (E), blanching (B), and vacuum pulsing (V), individually and in combination, to mitigate the effects of temperature during the drying of mangosteen peel. The mangosteen peels were dryied, three different models were employed to fit the experimental data: the empirical models of Page and Midilli, and a diffusive model with type I boundary conditions. The combination of pre-treatments (BE, BV, and BEV) at 80 °C significantly reduced drying time to 95 min. Furthermore, the pre-treatments led to reductions in the activation energy (Ea), enthalpy, and Gibbs free energy compared to the control sample (C), while entropy increased. The pre-treated samples exhibited a lighter reddish hue compared to the C sample. The pretreatments had significant effects on the levels of total phenolic compounds (TPC), anthocyanins (A), and flavonoids (F). The BEV sample exhibited notable increases, reaching up to 101% for TPC, 47% for A, and 97% for F at a drying temperature of 80 °C. The combination of pre-treatments B, E, and V resulted in the production of high-quality flour.

Investigating Thermal Decomposition Kinetics and Thermodynamic Parameters of Hydroxyl-Terminated Polybutadiene-based Energetic Composite

Background: Hydroxyl-Terminated Polybutadiene (HTPB)-based energetic compositions have been developed for enhanced blast energetic composite, composite rocket propellant formulations, metal cutting, demolition, welding and explosive reactive armour in civil and military applications. The types and choice of curing agents are crucial in enhancing the mechanical and structural integrity of the binder. To understand the stability and safety of energetic composites for potential applications, it is necessary to understand the thermal decomposition kinetics and thermodynamic parameters clearly. Objective: The main objective is to study the decomposition kinetic and thermodynamic parameters of energetic composites cured by different curing agents. Methods: A series of energetic composites based on HMX (1,3,5,7-tetranitro-1,3,5,7- tetrazocane) and HTPB-based binder system cured with various curing agents were prepared by the cast cured method. The curatives, namely MDI (4,4’-methylene diphenyl diisocyanate), IPDI (isophorone diisocyanate), TDI (toluene dissocyanate) and TMDI (2,2,4-trimethylhexamethylene diisocyanate) were used. The thermal analysis method was employed to investigate the thermal decomposition characteristics, which are closely associated with the thermal stability and safety considerations during handling, processing, and storage. The kinetic parameters for thermal decomposition reactions were studied by employing the Flynn-Wall-Ozawa method. The thermodynamic parameters of the activation enthalpy, activation Gibbs energy free and activation entropy of all energetic composites were also determined by the theory of activated complex. Results: The thermogravimetric results show that the thermal stability is almost similar for all composites cured with the different types of curing agents. The average activation energy of the energetic composites cured with IPDI, MDI, TMDI and TDI was 207.5, 237.3, 243.3 and 187.6 kJ/mol, respectively. The thermodynamic parameters for the thermal decomposition process show that they are generally thermodynamically stable and non-spontaneous. Scanning electron microscope (SEM) micrographs of all the samples clearly indicate that HMX crystals are well embedded in the polymer matrices. result: The thermogravimetric results show that the thermal stability and thermal decomposition behaviour do not change significantly by varying the type of the curing agent in the HTPB-based binder. The SEM micrographs of all the samples clearly indicate that HMX crystals are well embedded in the polymer matrices. The averaged activation energy for the HMX/HTPB/MDI, HMX/HTPB/IPDI, HMX/HTPB/TDI and HMX/HTPB/TMDI samples obtained from FO method was 237.3, 207.5, 187.6 and 243.3 kJ/mol, respectively. The thermodynamic parameters including the activation enthalpy, activation Gibbs free energy and activation entropy for the thermal decomposition process show that they are generally thermodynamically stable and non-spathaceous. Conclusion: The thermal stability of all energetic composites is almost constant. The activation energy of the prepared energetic composites is significantly varied with varying the type of curing agents in the HTPB-based binder system. The thermodynamic parameters indicate that composites possess superior stability and thermal safety. The SEM micrographs indicate that HMX crystals of prepared composites are embedded in the polymer matrix.

A biohybrid nanomaterial of biosynthesized TiO2 NPs from Mangrove leaf and shrimp shell-based Chitosan: ultrasonic-assisted synthesis and its application for methylene blue removal and COD reduction of real industrial wastewater.

In the present study, TiO2 NPs (particle size: 25-35 nm) were biosynthesized from the Mangrove leaf extract. These nanoparticles were used to modify chitosan, and Chitosan@TiO2 biohybrid nanomaterial was synthesized and characterized using FTIR, XRD, BET, and, EDX-FE-SEM analyses. The adsorption ability of Chitosan@TiO2 nanomaterial has been investigated for Methylene blue (MB) removal from aqueous solution. The results indicated that the amount of MB removal is high in alkaline pH (optimum pH = 9). The pseudo-second-order model was able to describe the effect of contact time on the adsorption ability. The Langmuir model well described the equilibrium manner, and one gram of Chitosan@TiO2 could attract 416.66 mg of MB. Kinetic data, values of parameters of activation energy (+57.283 kJ/mol), enthalpy (-86.8148 kJ/mol), and Gibbs free energy (-27.999 to -22.8987 kJ/mol) indicate the dominance of chemical adsorption over physical adsorption. The breakthrough curves of 3 adsorption/desorption cycles showed the acceptable ability and reusability of prepared nanomaterial. Synthesized biohybrid nanomaterial can reduce 75% COD and 79% nitrate of the effluent from industrial city no.3 of Yasouj. The results of this research show the high ability of chitosan@TiO2 biohybrid to remove dyes from wastewater and reduce the pollution load of industrial wastewater.

Recycling of waste toner derived from exhausted printer cartridges as adsorbent for defluoridation of water

Due to the broad adoption of electronic and electrical equipment and the quick advancement of contemporary innovations in this domain, significant amounts of electronic waste have been produced. This category of waste includes the toner powder used by printers, copiers, and fax machines to print text and images. This paper describes a sustainable and environmentally friendly method of recycling waste toner powder. The chemical composition of this printer cartridge toner (PCt) powder is carbon, Fe3O4, polypropylene (polymeric resin), and SiO2 composite. Toner powder from exhausted printer cartridges was utilized as an adsorbent to remove fluoride from water. It has a fluoride adsorption capacity of 60 mg/g and a specific surface area of 20 m2/g. X-ray diffraction and electron microscopic investigations were used to investigate the chemical composition, structure, and surface morphology of the material. To analyze the collected experimental data, the Freundlich and Langmuir adsorption isotherm models were used. Time-dependent kinetic experiments were conducted to determine the mechanism of the adsorption process using pseudo-first-order kinetics, pseudo-second-order kinetics, and intraparticle diffusion kinetic models. The fluoride adsorption process was shown to be feasible and spontaneous (ΔG < 0) based on calculated thermodynamic characteristics, which included enthalpy, Gibbs free energy, entropy (ΔS > 0), and adsorption activation energy. The study also discussed its reusability as an adsorbent and examined its functioning capability in actual water.

Study on the molecular interactions of binary mixtures of allyl alcohol with isomeric amyl alcohol solvents through thermodynamic properties and FT-IR spectra and correlation with the Jouyban–Acree model

ABSTRACT Excess molar volume, excess isentropic compressibility, deviation in viscosity and excess Gibbs free energy for activation of viscous flow for binary mixtures of allyl alcohol (AA) with 2-methyl-2-butanol (2M2B), 2-methyl-1-butanol (2M1B) and 3-methyl-2-butanol (3M1B) components in different compositions were determined from the measured values of densities (ρ), viscosities (η) and speeds of sound (u) of pure components and their mixtures at various temperatures ranging from 303.15 K to 313.15 K. The excess properties have been discussed in terms of disruption of H-bonding and dipole–dipole interaction between the components of the mixtures. The Jouyban–Acree model results are discussed in terms of mean relative deviation (MRD) and individual relative deviation (IRD) between calculated and experimental parameters as an accuracy criterion and obtained a good agreement. The thermodynamic functions of activation of viscous flow have been estimated and tested. FTIR studies further confirm the experimental findings.

Built-In Electric Field Boosted Overall Water Electrolysis at Large Current Density for the Heterogeneous Ir/CoMoO4 Nanosheet Arrays.

Advanced bifunctional electrocatalysts are essential for propelling overall water splitting (OWS) progress. Herein, relying on the obvious difference in the work function of Ir (5.44eV) and CoMoO4 (4.03eV) and the constructed built-in electric field (BEF), an Ir/CoMoO4 /NF heterogeneous catalyst, with ultrafine Ir nanoclusters (1.8±0.2nm) embedded in CoMoO4 nanosheet arrays on the surface of nickel foam skeleton, is reported. Impressively, the Ir/CoMoO4 /NF shows remarkable electrocatalytic bifunctionality toward hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), especially at large current densities, requiring only 13 and 166mV to deliver 10 and 1000mAcm-2 for HER and 196 and 318mV for OER. Furthermore, the Ir/CoMoO4 /NF||Ir/CoMoO4 /NF electrolyzer demands only 1.43 and 1.81V to drive 10 and 1000mAcm-2 for OWS. Systematical theoretical calculations and tests show that the formed BEF not only optimizes interfacial charge distribution and the Fermi level of both Ir and CoMoO4 , but also reduces the Gibbs free energy (ΔGH* , from 0.25 to 0.03eV) and activation energy (from 13.6 to 8.9kJmol-1 ) of HER, the energy barrier (from 3.47 to 1.56eV) and activation energy (from 21.1 to 13.9kJmol-1 ) of OER, thereby contributing to the glorious electrocatalytic bifunctionality.

Thermodynamic parameters of hexylene glycol with isomeric butanols at various temperatures

ABSTRACT Excess molar volume, excess isentropic compressibility, deviation in viscosity and excess Gibbs free energy of activation of viscous flow for binary mixtures of Hexylene glycol (2-methyl-2,4-pentanediol- or MPD) with 1-butanol (J1), 2-butanol (J2) and 2-methyl-2-propanol (J3) components selected compositions were determined from the measured values of densities (ρ), viscosities ( η ), and speeds of sound (u) of pure components and their mixtures from 303.15 K to 313.15 K. The results are analysed in terms of intermolecular interactions or hydrogen bonding or hetero-association interactions in the binary mixtures. Finally, the Prigogine-Flory-Patterson (PFP) Theory is applied to identify the most predominant molecular interaction. Using Jouyban–Acree model, results are discussed in terms of mean relative deviation (MRDs) and individual relative deviation (IRD) between calculated and experimental densities, speeds of sound and viscosities as an accuracy criterion.

Thermophysical properties of binary liquid mixtures at various temperatures, supported by FTIR spectral studies and correlation with the Jouyban–Acree model (allyl alcohol, benzyl aldehyde, benzylamine and benzyl alcohol)

ABSTRACT Excess molar volume, excess isentropic compressibility, deviation in viscosity and excess Gibbs free energy for activation of viscous flow for binary mixtures of allyl alcohol (C) with benzyl aldehyde (C1), benzylamine (C2) and benzyl alcohol (C3) components in selected compositions were determined from the measured values of densities (ρ), viscosities (η) and speeds of sound (u) of pure components and their mixtures at 303.15–313.15 K. These results were analysed by different theoretical models, such as PFP and Jouyban–Acree model. The effect of various functional groups on the excess properties was discussed in terms of disruption of H-bonding and dipole–dipole interaction between the components of the mixtures. The thermodynamic results of the present investigation have been correlated with FTIR spectral studies and have obtained a good agreement.