Extension of linear isotherm regularity to long chain primary, secondary and tertiary alcohols, ketones and 1-carboxylic acids by group contribution method

Parsafar, Gholamabbas; Kalantar, Zahra

doi:10.1016/j.fluid.2005.05.010

Cited by 14 publications

(4 citation statements)

References 37 publications

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“…For example, Alavi has reported that experimental p v T data of water show a systematic deviation from the linear prediction of EoS I over a large pressure range at 298 K. EoS III fits the same experimental data with R 2 = 0.99999. Also, long-chain hydrocarbons show significant deviation from linearity for EoS I, , but again, EoS III fits this data with R 2 = 1.000.…”

Section: Discussionmentioning

confidence: 53%

“…Equation does show some deviations from experiment for extremely nonspherical molecules. Parsafar and Klantar , have shown that the ( Z − 1) v 2 versus ρ 2 isotherms for long-chain organic compounds show significant deviations from linearity. Moreover, we show below that, somewhat unexpectedly, EoS I cannot fit the data for the simple fluid neon if a wide density range is considered (see section IV.A).…”

Section: The Equation Of Statementioning

confidence: 99%

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An Accurate Equation of State for Fluids and Solids

2009

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A simple functional form for a general equation of state based on an effective near-neighbor pair interaction of an extended Lennard-Jones (12,6,3) type is given and tested against experimental data for a wide variety of fluids and solids. Computer simulation results for ionic liquids are used for further evaluation. For fluids, there appears to be no upper density limitation on the equation of state. The lower density limit for isotherms near the critical temperature is the critical density. The equation of state gives a good description of all types of fluids, nonpolar (including long-chain hydrocarbons), polar, hydrogen-bonded, and metallic, at temperatures ranging from the triple point to the highest temperature for which there is experimental data. For solids, the equation of state is very accurate for all types considered, including covalent, molecular, metallic, and ionic systems. The experimental pvT data available for solids does not reveal any pressure or temperature limitations. An analysis of the importance and possible underlying physical significance of the terms in the equation of state is given.

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Section: Discussionmentioning

confidence: 53%

Section: The Equation Of Statementioning

confidence: 99%

An Accurate Equation of State for Fluids and Solids

2009

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“…At 298.15 K and 1 bar, molar volumes of pure Hex (M 1 ) and IPA (M 2 ) are 131.600 and 79.922 m 3 /mol, respectively [26], and isobaric coefficients of thermal expansion of pure Hex (a 1 ) and IPA (a 2 ) are 1.386 and 1.1167610 3 (K -1 ), respectively [27,28]. Values of molar fractions and thermal coefficients of Hex -IPA mixture calculated by Eq.…”

Section: Effect Of Pressure and Temperaturementioning

confidence: 99%

Hold‐up volume and its application in estimating effective phase ratio and thermodynamic parameters on a polysaccharide‐coated chiral stationary phase

Lao¹,

Gan

2007

J of Separation Science

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As an "unretained" marker, 1,3,5-tri-tert-butylbenzene (TTBB) has been commonly used to measure the hold-up volume. Despite many racemates have been resolved on Chiralcel OJ column, the hold-up volume of the column is still not well characterized. The aim of this work was to evaluate the chromatographic behavior of TTBB on the OJ column, and its application in estimating the effective phase ratio and thermodynamic parameters. The hold-up volume was affected not only by the mobile phase composition but also the solvents used for dissolving TTBB. A higher concentration of TTBB (0.500 mg/mL) showed a better reproducibility than when used at a lower concentration. After correction for thermal expansion of the mobile phase, TTBB was found to have slight retention on the OJ phase. The effective phase ratio increased with an increase in the temperature and decrease in the strength of the mobile phase. The enthalpy and entropy of enantiomers of imidazolinone herbicides were independent of the temperature in a linear van't Hoff plot when the effective phase ratio was changed. This study shows that, based on the hold-up volume from TTBB, thermodynamic evaluation with parameters derived from the distribution constant is valuable for understanding chromatographic retention and enantioseparation mechanisms of chiral analytes.

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“…The first attempt was performed by Nitta et al in which they published a group contribution EoS based on the cell model in 1977. From then on, group contribution method has been used successfully for different models and theories. − …”

Section: Introductionmentioning

confidence: 99%

Extension of GMA Equation of State to Long-Chain Alkanes Using Group Contribution Method

Moosavi

2010

Ind. Eng. Chem. Res.

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In this work, the group contribution method has been applied in combination with the Goharshadi−Morsali−Abbaspour (GMA) equation of state (EoS) to calculate the density of n-alkanes and their binary and ternary mixtures. Each normal alkane has been considered as a hypothetical mixture of methyl and methylene groups in which the interaction potential between each pair is assumed to be the average effective pair potential (AEPP). The GMA EoS has been modified for n-alkanes according to the group contribution method (GCM), and the new regularity is called GCM−GMA EoS. Propane, n-butane, and n-hexane have been used as basic compounds to investigate the contribution of each carbonic (methyl and methylene) group in the new EoS parameters. The calculated parameters along with GCM−GMA EoS have been used to calculate the density of n-alkanes and their binary and ternary mixtures at different temperatures, pressures, and compositions. The results in the prediction of density show good agreement with experimental data. To show the ability of this equation of state in the prediction of density, the calculated densities of some liquid mixtures have been compared with those computed from original GMA EoS according to mixing and combining rules and also with the COSTALD method. The GCM-GMA EoS have been also compared with four cubic equations of state, namely, RM (Riazi-Mansoori), RK (Redlich-Kwong), SRK (Soave-Redlich-Kwong), and PR (Peng-Rabinson). The results show that the group contribution method gives better results than other methods.

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Extension of linear isotherm regularity to long chain primary, secondary and tertiary alcohols, ketones and 1-carboxylic acids by group contribution method

Cited by 14 publications

References 37 publications

An Accurate Equation of State for Fluids and Solids

An Accurate Equation of State for Fluids and Solids

Hold‐up volume and its application in estimating effective phase ratio and thermodynamic parameters on a polysaccharide‐coated chiral stationary phase

Extension of GMA Equation of State to Long-Chain Alkanes Using Group Contribution Method

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