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.Electric Literature of C8H18O4 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, 2,5,8,11-Tetraoxadodecane (cas: 112-49-2Electric Literature of C8H18O4).
2,5,8,11-Tetraoxadodecane (cas: 112-49-2) belongs to ethers. Relative to alcohols, ethers are generally less dense, are less soluble in water, and have lower boiling points. They are relatively unreactive. Ethers can form hydrogen bonds with other molecules (alcohols, amines, etc.) that have O閳ユ椊 or N閳ユ椊 bonds. The ability to form hydrogen bonds with other compounds makes ethers particularly good solvents for a wide variety of organic compounds and a surprisingly large number of inorganic compounds.Electric Literature of C8H18O4
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem