Isothermal Vapor–Liquid Equilibrium Data for the Toluene + Methanol + <i>N</i>-Butylpyridinium Bromide System

Melting point (T m) is one of the defining characteristics of ionic liquids (ILs) and is often one of the most important factors in their selection for applications in separation processes, lubrication, or thermal energy storage. Due to the almost limitless number of theoretically possible ILs, each with incrementally different physiochemical properties, there is significant scope for designing ILs for specific applications. However, the need for extensive synthesis and experimental characterization to find the optimum IL is a major barrier. Therefore, it is essential that predictive tools are developed for estimating the physiochemical properties of ILs. The starting point for any such approach should be the prediction of T m since most other property models will be based on the assumption that the IL is in the liquid phase at the application temperature. While several attempts have previously been made at developing group contribution methods (GCMs) for estimating IL T m, the complex relationship between the IL structure and T m has resulted in only limited success. In this study, an extensive database of IL T m has been compiled and used as the basis for a top-down structure–property analysis. Based on the findings, a new hybrid GCM has been developed, which combines functional group parameters with simple, indirect structural parameters derived from the structure–property analysis. The new hybrid GCM has a mean absolute percentage error (MAPE) of 8.6% over the dataset of around 1700 data points and performs quantitatively and qualitatively better than the standard GCM approach.

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“…To perform the data analysis and create the model, a comprehensive database of IL T m was compiled from various journal articles, ,− …”

Section: Methodsmentioning

confidence: 99%

Ionic Liquid Melting Points: Structure–Property Analysis and New Hybrid Group Contribution Model

Mital

Nancarrow

Ibrahim

et al. 2022

Ind. Eng. Chem. Res.

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“…These physical properties make ILs have a great potential to be a replacement of organic solvents as the solvent in extractive distillation processes, and thus, they attract more attention. In recent years, many articles using ILs as solvents for separating the azeotropic systems have been published. − The ILs 1-benzyl-3-methylimidazolium chloride ([BzMIM]Cl), 1-benzyl-3-methylimidazolium bromide ([BzMIM]Br), and 1-hexyl-3-methylimidazolium bromide ([HMIM]Br) were used to separate the azeotropic mixture of acetonitrile and n -propanol by Li . The ILs 1,3-dimethylimidazolium dimethylphosphate ([MMIM][DMP]) and 1-ethyl-3-methylimidazolium diethylphosphate [EMIM][DEP] were used to separate the azeotropic systems for their advantages like halogen-free and simple synthesis in recent years. ,− …”

Section: Introductionmentioning

confidence: 99%

Isobaric Vapor–Liquid Equilibrium of the Acetonitrile + 1-Propanol + Ionic Liquids at an Atmospheric Pressure

et al. 2019

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The mixture of acetonitrile (1) + n-propanol (2) forms a binary azeotropic mixture at atmospheric pressure, which cannot be separated by common distillation. In this paper, the ionic liquids ( ILs) 1,3-dimethylimidazolium dimethylphosphate ([MMIM][DMP]) and 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) were used as solvents for separating the binary azeotropic mixture. The ternary isobaric vapor−liquid equilibrium data of acetonitrile (1) + n-propanol (2) + ILs (3) at atmospheric pressure in three IL mole fractions of 0.048, 0.091, and 0.131 were obtained. The results showed that the addition of [MMIM][DMP] or [EMIM]-[DEP] could enhance the relative volatility of acetonitrile to npropanol, and the azeotropic point of the binary azeotropic system could disappear at the mole fractions of ILs abovementioned. The effect of separation of ILs was in the order of [EMIM][DEP] > [MMIM][DMP]. The interaction parameters were obtained by fitting the nonrandom two-liquid (NRTL) model to the binary vapor−liquid equilibrium experimental data.The predicted results obtained using the NRTL model were in good agreement with the experimental data. In addition, a quantum chemical calculation based on Gaussian 09 at the B3LYP/6-311++G** level was also conducted. The calculated results indicated that the molecules of ILs had a stronger interaction with the n-propanol molecule than with the acetonitrile one.

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Process intensification on the selective catalytic oxidation of cumene with ionic liquids

Zhang

Chen

et al. 2018

Chemical Engineering and Processing - Process Intensification

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Isothermal Vapor–Liquid Equilibrium Data for the Toluene + Methanol + N-Butylpyridinium Bromide System

Cited by 8 publications

References 27 publications

Ionic Liquid Melting Points: Structure–Property Analysis and New Hybrid Group Contribution Model

Ionic Liquid Melting Points: Structure–Property Analysis and New Hybrid Group Contribution Model

Isobaric Vapor–Liquid Equilibrium of the Acetonitrile + 1-Propanol + Ionic Liquids at an Atmospheric Pressure

Process intensification on the selective catalytic oxidation of cumene with ionic liquids

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