Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Urieta, José S.; Gibanel, F.; Martínez-López, José F.; Pardo, Juan I.; Mainar, Ana M.

doi:10.1016/j.jct.2018.12.037

Cited by 3 publications

(1 citation statement)

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“…A dataset containing mole fraction solubility values (χ) for 280 liquid solvents at 298.15 K and 1 atm was collected (Table S1, Supporting Information) from IUPAC reports, − scientific literature, − and patents. , The mole fraction solubility for a binary (gas–liquid) system is defined as where n (g) is the amount of the dissolved gas and n (l) is the amount of solvent.…”

Section: Materials and Methodsmentioning

confidence: 99%

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Orlov

Demenko

Bignaud

et al. 2021

Environ. Sci. Technol.

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The removal of CO 2 from gases is an important industrial process in the transition to a lowcarbon economy. The use of selective physical (co-)solvents is especially perspective in cases when the amount of CO 2 is large as it enables one to lower the energy requirements for solvent regeneration. However, only a few physical solvents have found industrial application and the design of new ones can pave the way to more efficient gas treatment techniques. Experimental screening of gas solubility is a labor-intensive process, and solubility modeling is a viable strategy to reduce the number of solvents subject to experimental measurements. In this paper, a chemoinformatics-based modeling workflow was applied to build a predictive model for the solubility of CO 2 and four other industrially important gases (CO, CH 4 , H 2 , N 2 ). A dataset containing solubilities of gases in 280 solvents was collected from literature sources and supplemented with the new data for six solvents measured in the present study. A modeling workflow based on the usage of several state-of-the-art machine learning algorithms was applied to establish quantitative structure-solubility relationships. The best models were used to perform virtual screening of the industrially produced chemicals. It enabled the identification of compounds with high predicted CO 2 solubility and selectivity towards the other gases. The prediction for one of the compounds − 4-Methylmorpholine was confirmed experimentally. SYNOPSIS STATEMENTDeveloping better solvents for selective CO 2 capture is crucial for reaching net-zero emissions targets.4

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Section: Materials and Methodsmentioning

confidence: 99%

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Orlov

Demenko

Bignaud

et al. 2021

Environ. Sci. Technol.

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show abstract

Solid-liquid equilibrium solubility, thermodynamic properties and molecular simulation of cis-5-norbornene-exo-2,3-dicarboxylic anhydride in thirteen pure solvents at various temperatures

Wan

Zhang

et al. 2020

The Journal of Chemical Thermodynamics

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Prediction of ethenzamide solubility in organic solvents by explicit inclusions of intermolecular interactions within the framework of COSMO-RS-DARE

Cysewski

2019

Journal of Molecular Liquids

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Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Abstract: The solubilities of gases in liquids are interesting, not only from a practical point of view, but also because they provide a rigorous touchstone to test the structural models on the liquid state. In this work the solubilities of 13 nonpolar gases, He, Ne, Ar, Kr,

Cited by 3 publications

References 58 publications

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Solid-liquid equilibrium solubility, thermodynamic properties and molecular simulation of cis-5-norbornene-exo-2,3-dicarboxylic anhydride in thirteen pure solvents at various temperatures

Prediction of ethenzamide solubility in organic solvents by explicit inclusions of intermolecular interactions within the framework of COSMO-RS-DARE

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Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Abstract: The solubilities of gases in liquids are interesting, not only from a practical point of view, but also because they provide a rigorous touchstone to test the structural models on the liquid state. In this work the solubilities of 13 nonpolar gases, He, Ne, Ar, Kr,

Cited by 3 publications

References 58 publications

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

Solid-liquid equilibrium solubility, thermodynamic properties and molecular simulation of cis-5-norbornene-exo-2,3-dicarboxylic anhydride in thirteen pure solvents at various temperatures

Prediction of ethenzamide solubility in organic solvents by explicit inclusions of intermolecular interactions within the framework of COSMO-RS-DARE

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Product

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Solubilities of gases in cycloethers. The solubility of 13 nonpolar gases in 2,5-dimethyltetrahydrofuran at 273.15 to 303.15 K and 101.32 kPa

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption