Topological investigations of excess heat capacities of binary liquid mixtures containing lactams and cycloalkanone

Sharma, V.K.; Kataria, Jyoti

doi:10.1016/j.molliq.2013.10.010

Cited by 17 publications

(5 citation statements)

References 46 publications

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“…33 The standard uncertainty in temperature measurement is 0.01 K. The measured densities ρ, speeds of sound u, and heat capacities C P , of purified liquids at studied temperatures are listed in Table 2 and also compared with the literature values. [34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49]56 The excess molar enthalpies, H E , heat capacities, C P of (1 + 2) mixtures and molar heat capacities of pure liquids were measured as a function of composition in a microdifferential scanning calorimeter [model-μ DSC 7 EVO] that has been described elsewhere. 50,51 The calorimeter uses a double-temperature control peltiercooler and works between 228.15 to 393.15 K. A constant sweeping of nitrogen gas for about 4 h (0.3−0.4 MPa pressure) was supplied to avoid steam condensation in the calorimetric walls, and 0.08 MPa pressure of nitrogen gas was maintained after this period.…”

Section: Methodsmentioning

confidence: 99%

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Thermodynamic Studies of Molecular Interactions in Mixtures Containing Tetrahydropyran, 1,4-Dioxane, and Cyclic Ketones

2017

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The densities ρ, speeds of sound u, and molar heat capacities C P of tetrahydropyran or 1,4-dioxane (1) + cyclohexanone or cycloheptanone (2) mixtures at 293.15, 298.15, 303.15, and 308.15 K, and excess molar enthalpies, H E at 308.15 K and atmospheric pressure 0.1 MPa have been measured over the entire composition range. The excess molar volumes V E, excess isentropic compressibilities κS E, and excess heat capacities, C P E of the studied mixtures have been determined using the measured experimental data. The observed V E, κS E, H E, and C P E data have been tested in terms of graph theory. The analyses of V E data by graph theory suggest that while tetrahydropyran or 1,4-dioxane exists as a mixture of monomer and dimer; cyclohexanone or cycloheptanone exists as a mixture of open and cyclic dimer. Further, (1 + 2) mixtures are characterized by interactions between oxygen atom/s and hydrogen atom of tetrahydropyran or 1,4-dioxane with hydrogen atom/s and oxygen atom of cyclohexanone or cycloheptanone. The quantum mechanical calculations and analysis of IR spectral data of (1 + 2) mixtures also support this viewpoint. It has been observed that graph theory correctly predicts the V E, κS E, H E, and C p E data of the present mixtures.

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Section: Methodsmentioning

confidence: 99%

“…The working frequency for density and sound analyzer is 3 MHz . The standard uncertainty in temperature measurement is 0.01 K. The measured densities ρ, speeds of sound u , and heat capacities C P , of purified liquids at studied temperatures are listed in Table and also compared with the literature values. − , …”

Section: Methodsmentioning

confidence: 99%

Thermodynamic Studies of Molecular Interactions in Mixtures Containing Tetrahydropyran, 1,4-Dioxane, and Cyclic Ketones

2017

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“…Recently, the graph theoretical approach has been shown to have the potential to provide valuable information about the patterns of molecular aggregation in binary mixtures. 25,26 Thus, Graph theory and Prigogine−Flory−Patterson (PFP) theory are employed to analyze structural parameters and correlate experimental V m E values. Furthermore, Fourier-transform infrared (FT-IR) analysis of binary mixtures were performed to confirm the presence of hydrogen bonds and examine the observed thermodynamic results in terms of association/dispersion forces.…”

Section: Introductionmentioning

confidence: 99%

“…Since a two-component mixture is formed by replacing like contacts in a pure state with unlike contacts in a mixture, the formation of molecular units in the current mixture is new, which may be visualized through changes in the topology of GVL during mixing. Recently, the graph theoretical approach has been shown to have the potential to provide valuable information about the patterns of molecular aggregation in binary mixtures. , Thus, Graph theory and Prigogine–Flory–Patterson (PFP) theory are employed to analyze structural parameters and correlate experimental V m E values. Furthermore, Fourier-transform infrared (FT-IR) analysis of binary mixtures were performed to confirm the presence of hydrogen bonds and examine the observed thermodynamic results in terms of association/dispersion forces.…”

Section: Introductionmentioning

confidence: 99%

Volumetric, Optical, and Spectroscopic Study of Molecular Interactions for Binary Liquid Mixtures of Gamma-Valerolactone with 2-Alkoxyethanols

Kataria

Rani

2022

J. Chem. Eng. Data

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Physical parameters such as densities, ρ, and refractive indices, n D , of pure gamma-valerolactone/2-alkoxyethanols and their binaries have been determined over the whole composition range at different temperatures (298.15, 303.15, 308.15, and 313.15 K) and pressure = 0.1 MPa. From the experimental results, excess properties such as excess molar volumes, V m E , deviations in refractive indices, Δ ϕ n D , and deviations in molar refractions, Δ ϕ R M , have been calculated. The predicted data were fitted to the Redlich−Kister-type polynomial equation to derive the binary interaction parameters and recognize standard deviations between experimental and calculated values of the liquid solutions. Furthermore, the partial molar volumes, V m,1 , V m,2 , and excess partial molar volumes, V m,1 E , V m,2 E , were also computed. The Prigogine−Flory−Patterson theory and Graph theory were employed to correlate experimental V m E values. The departure of real mixtures from ideal behavior was interpreted in terms of strength and nature of molecular interactions. Furthermore, Fourier-transform infrared spectroscopy studies of the investigated solution along with pure components were also reported to obtain a better insight into intermolecular interactions between unlike molecules. In our study, positive values of V m E and negative values of Δ ϕ n D were observed, which suggests weak dispersion forces between dissimilar molecules.

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“…The resulting molecular graph provides information contained in that molecule. − One of the general problems of graph theory is how to relate the molecular graph of a molecule with measurable physicochemical and other properties of chemical compounds. Graph theory has recently been successfully utilized − to predict excess heat capacity data of binary liquid mixtures. In the present work, an attempt has also been made to predict C P E values for the investigated binary and ternary ionic liquid mixtures by employing the topologies of the constituent molecules (i.e., graph theory).…”

Section: Introductionmentioning

confidence: 99%

Excess Heat Capacities of Binary and Ternary Mixtures Containing 1-Ethyl-3-methylimidazolium Tetrafluoroborate and Anilines

2014

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The excess heat capacities (C P E)123 of 1-ethyl-3-methylimidazolium tetrafluoroborate (1) + 2-methylaniline (2) + aniline or N-methylaniline (3) ternary mixtures and C P E of their sub-binaries 1-ethyl-3-methylimidazolium tetrafluoroborate (1) + aniline or 2-methylaniline or N-methylaniline (2) and 2-methylaniline (1) + aniline or N-methylaniline (2) have been measured as a function of composition at (293.15, 298.15, 303.15, and 308.15) K. While the C P E values of 1-ethyl-3-methylimidazolium tetrafluoroborate (1) + aniline or 2-methylaniline or N-methylaniline (2) mixtures are negative, those for 2-methylaniline (1) + aniline or N-methylaniline (2) are positive over the entire composition range. Furthermore, the (C P E)123 values of the ternary mixtures are negative over the full range of composition. The connectivity parameters of third degree for the constituent molecules, 3ξ, which in turn deal with their topology (graph theory), have been employed to determine the C P E and (C P E)123 data of the present binary and ternary mixtures. The results indicate that the C P E and (C P E)123 values predicted by graph theory are in agreement with experimental values.

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Topological investigations of excess heat capacities of binary liquid mixtures containing lactams and cycloalkanone

Cited by 17 publications

References 46 publications

Thermodynamic Studies of Molecular Interactions in Mixtures Containing Tetrahydropyran, 1,4-Dioxane, and Cyclic Ketones

Thermodynamic Studies of Molecular Interactions in Mixtures Containing Tetrahydropyran, 1,4-Dioxane, and Cyclic Ketones

Volumetric, Optical, and Spectroscopic Study of Molecular Interactions for Binary Liquid Mixtures of Gamma-Valerolactone with 2-Alkoxyethanols

Excess Heat Capacities of Binary and Ternary Mixtures Containing 1-Ethyl-3-methylimidazolium Tetrafluoroborate and Anilines

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