Excess molar volumes of (acetophenone+benzene, or toluene, or 1,3-xylene, or 1,3,5-trimethylbenzene) at temperatures (298.15 and 328.15) K

Morávková, L.; Linek, J.

doi:10.1016/j.jct.2004.11.023

Cited by 11 publications

(5 citation statements)

References 13 publications

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“…alcohols, esters, alkanes, ethers, ketones, amines, etc. The experimental density data of 271 binary mixtures was collected from the literature − and are reported in Table . The densities of 271 mixtures were reported at various mole fractions resulting in a total of 4679 mixture data points.…”

Section: Methodsmentioning

confidence: 99%

Application of QSPR to Mixtures

Ajmani

Rogers

Barley

et al. 2006

J. Chem. Inf. Model.

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In this paper we report an attempt to apply the QSPR approach for the analysis of data for mixtures. This is an extension of the conventional QSPR approach to the analysis of data for single molecules. The QSPR methodology was applied to a data set of experimental measured density of binary liquid mixtures compiled from the literature. The present study is aimed to develop models to predict the "delta" value of a mixture i.e., deviation of the experimental mixture density (MED) from the ideal, mole-weighted calculated mixture density (MCD). The QSPR was investigated in two perspectives (QMD-I and QMD-II) with respect to the creation of training and test sets. The study resulted in significant ensemble neural network and k-nearest neighbor models having statistical parameters r2, q2(10cv) greater than 0.9, and pred_r2 greater than 0.75. The developed models can be used to predict the delta and hence the density of a new mixture. The QSPR analysis shows the importance of hydrogen bond, polar, shape, and thermodynamic descriptors in determining mixture density, thus aiding in the understanding of molecular interactions important in molecular packing in the mixtures.

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Section: Methodsmentioning

confidence: 99%

Application of QSPR to Mixtures

Ajmani

Rogers

Barley

et al. 2006

J. Chem. Inf. Model.

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“…Several workers [41][42][43][44][45] observed similar trends. This behavior is attributed mainly to the specific interactions between unlike molecules of the systems.…”

Section: Resultsmentioning

confidence: 58%

Ultrasonic Studies in Binary Liquid Mixtures Oftrichloroethylene With Three Alcohols at 303.15 K

2017

Rasayan J Chem

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Density (ρ), ultrasonic velocities (u) and dynamic viscosity (η) for three binary clusters of Trichloroethylene with 1-pentanol, 1-hexanol and 1-heptanol are experimented at ambient temperature 303.15K at atmospheric pressure over various compositions. The density and viscosity are calibrated using Specific gravity bottle and Ostwald's glass capillary viscometer respectively. The velocity is measured using ultrasonic interferometer. Molar volume, adiabatic compressibility, Intermolecular free length, and Wada's Constant are calculated using the above measured values. The excess parameters viz., excess molar volume, excess adiabatic compressibility, excess intermolecular free length, viscosity deviation are also deducted from experimental values. Intermolecular interactions, and structural interactions present in various mixture are discussed in detail.

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“…This behaviour can be attributed mainly to the specific interactions between unlike molecules of the systems. It is well known that these interactions in (benzene + 2-propanone) result in the molecular complex formation [18], and this seem to be certainly a significant contribution to the negative excess volumes observed in (acetophenone + aromatic hydrocarbons) [3] as well as (propiophenone + aromatic hydrocarbons) [4].…”

Section: Discussionmentioning

confidence: 99%

“…Subsequently, the (P, V m , T, and x) measurements of (benzene + 1,3,5-trimethylbenzene) at temperatures from 298.15 K to 328.15 K and at pressures up to 40 MPa [2] were carried out. Next works reports the density measurements on (acetophenone + benzene, or toluene, or 1,3-xylene, or 1,3,5-trimethylbenzene) [3], and (propiophenone + benzene, or toluene, or ethylbenzene, or butylbenzene) [4] at two temperatures (298.15 K and 328.15 K) at atmospheric pressure and the high-pressure (P, V m , T, and x) measurements on (toluene + propiophenone) [5]. In this communication we are reporting the detailed temperature dependence of excess volumes of (toluene + propiophenone) with the aim of determining the density and excess volume data below the propiophenone melting temperature.…”

Section: Introductionmentioning

confidence: 99%