Insights into non-ideal behaviour of benzyl alcohol with (C2-C4) carboxylic acids through volumetric, ultrasonic and ATR-FTIR spectroscopic studies

doi:10.1080/00319104.2020.1808654

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Insights into non-ideal behaviour of benzyl alcohol with (C2-C4) carboxylic acids through volumetric, ultrasonic and ATR-FTIR spectroscopic studies

Journal Article•DOI•

Insights into non-ideal behaviour of benzyl alcohol with (C2-C4) carboxylic acids through volumetric, ultrasonic and ATR-FTIR spectroscopic studies

P. Bhanuprakash, Ramesh L. Gardas¹, R. Prathibha, K. Sivakumar², N.V.V. Jyothi - Show less +1 more•Institutions (2)

Indian Institute of Technology Madras¹, P.G. College²

04 Jul 2021-Physics and Chemistry of Liquids (Taylor & Francis)-Vol. 59, Iss: 4, pp 632-654

TL;DR: In this article, experimental density and speed of sound (u) data for binary mixtures of benzyl alcohol with acetic acid, propionic acid, and n-butyric acid have been reported.

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Abstract: In the present work, experimental density (ρ) and speed of sound (u) data for the binary mixtures of benzyl alcohol with acetic acid, propionic acid, and n-butyric acid have been reported over the ...

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Interactions between 1-butyl-3-methylimidazolium cation with various anions and carboxylic acids: Physicochemical and spectroscopic aspects

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Kgomotso Masilo¹, Shailendra Kumar Singh², Indra Bahadur¹•Institutions (2)

North-West University¹, University of Delhi²

20 May 2021-Colloids and Surfaces A: Physicochemical and Engineering Aspects

TL;DR: In this article, the intermolecular interactions for binary mixtures of ionic liquids, 1-butyl-3-methylimidazolium tetrafluoroborate with acetic and propionic acid, were evaluated through the measurement of thermophysical properties, density ( ρ ), sound velocity ( u ), refractive index ( n D ), and surface tension ( γ ) at T = (293.15−333. 15) K and p = 0.1 MPa.

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4 citations

Journal Article•

Dissociation Constants of Weak Acids from ab Initio Molecular Dynamics Using Metadynamics: Influence of the Inductive Effect and Hydrogen Bonding on pKa Values B

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Anil Kumar Tummanapelli, Sukumaran Vasudevan

01 Jan 2014-The Journal of Physical Chemistry

TL;DR: In this paper, Car-Parrinello molecular dynamics simulations in conjunction with metadynamics calculations of the free-energy profile of the dissociation reaction provide reasonable estimates of the pKₐ value.

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Abstract: The theoretical estimation of the dissociation constant, or pKₐ, of weak acids continues to be a challenging field. Here, we show that ab initio Car–Parrinello molecular dynamics simulations in conjunction with metadynamics calculations of the free-energy profile of the dissociation reaction provide reasonable estimates of the pKₐ value. Water molecules, sufficient to complete the three hydration shells surrounding the acid molecule, were included explicitly in the computation procedure. The free-energy profiles exhibit two distinct minima corresponding to the dissociated and neutral states of the acid, and the difference in their values provides the estimate for pKₐ. We show for a series of organic acids that CPMD simulations in conjunction with metadynamics can provide reasonable estimates of pKₐ values. The acids investigated were aliphatic carboxylic acids, chlorine-substituted carboxylic acids, cis- and trans-butenedioic acid, and the isomers of hydroxybenzoic acid. These systems were chosen to highlight that the procedure could correctly account for the influence of the inductive effect as well as hydrogen bonding on pKₐ values of weak organic acids. In both situations, the CPMD metadynamics procedure faithfully reproduces the experimentally observed trend and the magnitudes of the pKₐ values.

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Journal Article•DOI•

Physicochemical properties of a ternary liquid system containing Tri-n-butyl phosphate, benzene and m-xylene at temperatures ranging from 298.15 to 313. 15 K

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Manaswini Mishra¹, Biswajit Dalai², Saroj Kumar Singh³, Nandita Swain, Upendra N. Dash¹ - Show less +1 more•Institutions (3)

Siksha O Anusandhan University¹, Gandhi Institute of Engineering and Technology², Council of Scientific and Industrial Research³

01 Jun 2021-Chemical Data Collections

TL;DR: In this paper, the authors measured the ultrasonic velocity, density and viscosity of ternary liquid systems, including tri-n-butyl phosphate, benzene, and m-xylene, at atmospheric pressure and temperature ranging from 298.15 to 313.15 K. The deviation functions were discussed in terms of molecular interactions existing between the unlike components of the system.

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References

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Journal Article•DOI•

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions

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Otto Redlich, A. T. Kister

01 Feb 1948-Industrial & Engineering Chemistry

4,987 citations

"Insights into non-ideal behaviour o..." refers methods in this paper

...15 K, are correlated with mole fraction, using the Redlich-Kister (R-K) polynomial equation [54]:...
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Merck index : an encyclopedia of chemicals, drugs, and biologicals (The)

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Maryadele J. O'Neil

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Journal Article•DOI•

Spectrometric Identification of Organic Compounds

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Gary W. Small

01 Oct 1992-Vibrational Spectroscopy

TL;DR: In this article, a spectrometric identification of organic compounds can help to solve the problem of where to get the ideas for a novel, and it can be one of the right sources to develop a writing skill.

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2,205 citations

"Insights into non-ideal behaviour o..." refers background in this paper

...The negative κsE values at a fixed temperature for the binary solutions fall in the following order: Bn OH þ PA > Bn OH þ n BA > Bn OH þ AA The negative κsE values could be attributed to two factors namely (i) formation of cross H-bonding interactions between Bn-OH and (C2-C4) carboxylic acids and (ii) interstitial accommodation of carboxylic acids in hydrogen-bonded benzyl alcohol aggregates due to the considerable difference in their molecular sizes and molar volumes....
[...]
...H group is observed around 3700–3650 cm−1 and H-bonded v(-O-H) shows a broad band around 3550–32,000 cm−1 [59]....
[...]
...Plot of excess partial molar volumes of Bn-OH in PA (V1 E ) and PA in Bn-OH (V2 E ) at T = 298.15 K (■ and □), 303.15 K (● and ○), 308.15 K. (▲ and △), and 313.15 K (▼ and ▽) respectively. for the three binary mixtures studied shows the existence of cross H-bonding between the hydroxyl group of Bn-OH and (C2-C4) carboxylic acids....
[...]
...In general, the H-bonding results in broadening and shifting of the X-H stretching band (X is highly electronegative than H) to lower frequencies (red shift)....
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...Hence, the observed trend in VE for the studied systems suggests that the contribution to volume change from cross-association through H-bonding, geometrical effect and steric factor between components of the mixture are equally important....
[...]

Journal Article•DOI•

Evaluation of excess isentropic compressibilities and isochoric heat capacities

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George C. Benson¹, Osamu Kiyohara¹•Institutions (1)

National Research Council¹

01 Nov 1979-The Journal of Chemical Thermodynamics

TL;DR: Two approximations commonly used to evaluate the ideal contribution to excess isentropic compressibilities and excess isochoric heat capacities are compared for several binary mixtures as mentioned in this paper.

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556 citations

"Insights into non-ideal behaviour o..." refers methods in this paper

...The ideal isentropic compressibilities (κs) were evaluated from the expression suggested by Benson and Kiyohara [52]: Figure 4....
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...The ideal isentropic compressibilities (κsid) were evaluated from the expression suggested by Benson and Kiyohara [52]: Figure 4....
[...]

Journal Article•DOI•

High-Pressure Densities and Derived Thermodynamic Properties of Imidazolium-Based Ionic Liquids

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Ramesh L. Gardas, Mara G. Freire¹, Pedro J. Carvalho¹, Isabel M. Marrucho¹, Isabel Fonseca¹, A.G.M. Ferreira¹, João A. P. Coutinho¹ - Show less +3 more•Institutions (1)

University of Coimbra¹

11 Jan 2007-Journal of Chemical & Engineering Data

TL;DR: In this article, the experimental measurements of the pressure (0.10 < p/MPa < 10.0) and temperature (293.15 < T/K < 393.15) dependence of the density and derived thermodynamic properties, such as the isothermal compressibility, the isobaric expansivity, the thermal pressure coefficient, and the pressure dependence of heat capacity of several imidazolium-based ionic liquids (ILs), were addressed.

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Abstract: This work addresses the experimental measurements of the pressure (0.10 < p/MPa < 10.0) and temperature (293.15 < T/K < 393.15) dependence of the density and derived thermodynamic properties, such as the isothermal compressibility, the isobaric expansivity, the thermal pressure coefficient, and the pressure dependence of the heat capacity of several imidazolium-based ionic liquids (ILs), namely, 1-butyl-3-methylimidazolium tetrafluoroborate, [bmim][BF4]; 3-methyl-1-octylimidazolium tetrafluoroborate, [omim][BF4]; 1-hexyl-3-methylimidazolium hexafluorophosphate, [hmim][PF6]; 3-methyl-1-octylimidazolium hexafluorophosphate, [omim][PF6]; 1-butyl2,3-dimethylimidazolium hexafluorophosphate, [bmmim][PF6]; and 1-butyl-3-methylimidazolium trifluoromethansulfonate, [bmim][CF3SO3]. These ILs were chosen to provide an understanding of the influence of the cation alkyl chain length, the number of cation substitutions, and the anion influence on the properties under study. The influence of water content in the density was also studied for the most hydrophobic IL used, [omim][PF6]. A simple ideal-volume model was employed for the prediction of the imidazolium molar volumes at ambient conditions, which proved to agree well with the experimental results.

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372 citations