Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption was written by Orlov, Alexey A.;Demenko, Daryna Yu.;Bignaud, Charles;Valtz, Alain;Marcou, Gilles;Horvath, Dragos;Coquelet, Christophe;Varnek, Alexandre;de Meyer, Frederick. And the article was included in Environmental Science & Technology in 2021.Recommanded Product: 2-(2-Methoxyethoxy)ethanol This article mentions the following:
The removal of CO2 from gases is an important industrial process in the transition to a low-carbon economy. The use of selective phys. (co-)solvents is especially perspective in cases when the amount of CO2 is large as it enables one to lower the energy requirements for solvent regeneration. However, only a few phys. solvents have found industrial application and the design of new ones can pave the way to more efficient gas treatment techniques. Exptl. screening of gas solubility is a labor-intensive process, and solubility modeling is a viable strategy to reduce the number of solvents subject to exptl. measurements. In this paper, a chemoinformatics-based modeling workflow was applied to build a predictive model for the solubility of CO2 and four other industrially important gases (CO, CH4, H2, and N2). 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 quant. structure-solubility relationships. The best models were used to perform virtual screening of the industrially produced chems. It enabled the identification of compounds with high predicted CO2 solubility and selectivity toward other gases. The prediction for one of the compounds, 4-methylmorpholine, was confirmed exptl. In the experiment, the researchers used many compounds, for example, 2-(2-Methoxyethoxy)ethanol (cas: 111-77-3Recommanded Product: 2-(2-Methoxyethoxy)ethanol).
2-(2-Methoxyethoxy)ethanol (cas: 111-77-3) belongs to ethers. Of all the functional groups, ethers are the least reactive ones. Ether bonds are quite stable towards bases, oxidizing agents and reducing agents. But on the other hand, ethers undergo cleavage by reaction with acids. Ethyl ether is an excellent solvent for extractions and for a wide variety of chemical reactions. It is also used as a volatile starting fluid for diesel engines and gasoline engines in cold weather. Dimethyl ether is used as a spray propellant and refrigerant. Methyl t-butyl ether (MTBE) is a gasoline additive that boosts the octane number and reduces the amount of nitrogen-oxide pollutants in the exhaust. The ethers of ethylene glycol are used as solvents and plasticizers.Recommanded Product: 2-(2-Methoxyethoxy)ethanol
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem