Vapour pressures and enthalpies of vaporization of a series of the alkylbiphenyls

Nazmutdinov, A. G.; Nesterov, I. A.; Nazmutdinov, Timur A.; Nesterova, T. N.; Таразанов, С. В.; Vostrikov, Sergey V.; Pashchenko, L.L.; Мирошниченко, Е. А.; Verevkin, Sergey P.

doi:10.1016/j.fluid.2012.08.020

Cited by 13 publications

(5 citation statements)

References 23 publications

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“…The Ambrose–Walton method was applied for saturated vapor pressure calculations for all pentylbenzenes, pentyltoluenes, and pentyl- o -xylenes. In refs – , we showed that the Ambrose–Walton method was able to estimate P vp(I) down to 1 Pa; in such a case, the calculation departure from experimental data was no more than 4% rel. The prediction progress is provided by reliable information for the normal boiling temperature ( T b ), critical (liquid–gas) temperature ( T c ), and pressure ( P c ).…”

Section: Resultsmentioning

confidence: 91%

“…Therefore, for prediction of the liquid-phase equilibrium constants for the structural and positional isomerization of branched pentylbenzenes, we recommend the following methods of combined calculation: (i) the molecular mechanics method MMX (Allinger MM2 modernized field) for calculation of the potential curves of the rotation barriers; (ii) the quantum chemistry calculations with the B3LYP functional and 6-311++G(2d,2p) basis set; (iii) the method described in the monographs in refs and and based on the Randich molecular connectivity indices for critical temperatures; (iv) the method described in the monographs in refs and and based on the Randich molecular connectivity indices for critical pressures; (v) the Ambrose–Walton method for saturated vapor pressures; (vi) reaction 9 for the reaction enthalpy of positional isomerization.…”

Section: Resultsmentioning

confidence: 99%

“…The Ambrose-Walton method 21 was applied for saturated vapor pressures calculations for all pentylbenzenes, pentyltoluenes, and pentyl-ortho-xylenes. In works [21][22][23][24] we showed that the Ambrose-Walton method 21 was able to estimate ܲ ௩ሺூሻ down to 1 Pa, in such case the calculation departure from experimental data was no more than 4 rel. %.…”

Section: Equilibrium Of Isomerization and Transalkylation In Gas Phasmentioning

confidence: 99%

“…• the method described in monograph 23,24 and based on the Randich molecular connectivity indices for critical temperatures;…”

mentioning

confidence: 99%

“…• the method described in monograph 23,24 and based on the Randich molecular connectivity indices for critical pressures; 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 27…”

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confidence: 99%

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Theory and Practice of Alkyl Aromatic Hydrocarbon Synthesis. 1. Branched Alkylbenzenes

Naumkin

Nesterova

Nesterov

et al. 2015

Ind. Eng. Chem. Res.

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The alkylation of benzene, toluene, ortho-xylene and biphenyl was carried out over aluminum halides and ion-exchange resin Amberlyst 36 Dry with use of branched C 5 alkylating agents.Tertiary product selectivity is related to a catalytic system of aluminum halides with reduced activity or ion-exchange resin Amberlyst 36 Dry. High selectivity of branched secondary products is provided by an equilibrium condition. The equilibrium in a liquid phase of positional and structural isomerization, and transalkylation at 303 -363 K was studied. The prediction method of an isomerization equilibrium was recommended for C 5 branched alkylbenzenes.

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Section: Resultsmentioning

confidence: 91%

Section: Resultsmentioning

confidence: 99%

Section: Equilibrium Of Isomerization and Transalkylation In Gas Phasmentioning

confidence: 99%

“…• the method described in monograph 23,24 and based on the Randich molecular connectivity indices for critical temperatures;…”

mentioning

confidence: 99%

mentioning

confidence: 99%

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Theory and Practice of Alkyl Aromatic Hydrocarbon Synthesis. 1. Branched Alkylbenzenes

Naumkin

Nesterova

Nesterov

et al. 2015

Ind. Eng. Chem. Res.

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Thermodynamics of vaporization of 3-isopropylbiphenyl

Pashchenko

Мирошниченко

2015

J Therm Anal Calorim

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A group contribution model for determining the sublimation enthalpy of organic compounds at the standard reference temperature of 298K

Gharagheizi

Ilani-Kashkouli

Acree

et al. 2013

Fluid Phase Equilibria

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This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Abstract  The sublimation enthalpy provides a measure of molecular interactions in the solid phase. Practical applications involving sublimation enthalpies include the estimation of the crystal lattice energy of molecular crystals, estimation of the enthalpy of solvation of crystalline organic compounds, and prediction of the environmental fate and vapor pressures of solid compounds. Recently an extensive compilation of phase change enthalpies, including sublimation enthalpies of pure organic and organometallic compounds, was published [1]. This collection of sublimation enthalpies for 1269 compounds at the standard temperature of 298.15 K was used in this study for the development of a predictive model. The compounds in the collection are composed of carbon, hydrogen, nitrogen, oxygen, phosphorous, sulfur, fluorine, chlorine, bromine, and iodine. This paper presents a reliable group contribution model for the estimation of the sublimation enthalpies of organic compounds. The group contribution model developed is able to predict the standard molar enthalpies of sublimation to within an average absolute relative deviation of 6.4%, which is of sufficient accuracy for many practical applications.

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Vapour pressures and enthalpies of vaporization of a series of the alkylbiphenyls

Cited by 13 publications

References 23 publications

Theory and Practice of Alkyl Aromatic Hydrocarbon Synthesis. 1. Branched Alkylbenzenes

Theory and Practice of Alkyl Aromatic Hydrocarbon Synthesis. 1. Branched Alkylbenzenes

Thermodynamics of vaporization of 3-isopropylbiphenyl

A group contribution model for determining the sublimation enthalpy of organic compounds at the standard reference temperature of 298K

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