COSMO Study on the Heptane-Toluene-DMF/DEG-KSCN Liquid-Liquid Equilibrium System was written by Fernanda Bonfim de Souza, Beatriz;Lenhare, Stephanie;Cristaldo Heck, Stenio;Zuber, Andre;Beneti, Stephani Caroline;Zanette, Andreia Fatima;Filho, Lucio Cardozo. And the article was included in Industrial & Engineering Chemistry Research in 2022.Reference of 111-46-6 This article mentions the following:
The class of aromatic hydrocarbons is one of the most important in the petrochem. industry. As they are in a multicomponent mixture with aliphatics, separation represents a huge challenge given the proximity of their b.ps., and liquid-liquid extraction represents a good alternative to conventional separation processes. In this paper, liquid-liquid equilibrium data of a heptane-toluene-dimethylformamide (DMF)-diethylene glycol (DEG) system in the presence and absence of potassium thiocyanate salt were obtained and used to study solvation of ions in the DMF-DEG polar mixture solvent, using COnductor-like Screening MOdel (COSMO) modeling. It was verified that the solvation complexes failed to describe the system equilibrium despite the otherwise expected. COSMO-RS (realistic solvents) calculations of the unsolvated ions presented better approximation with exptl. data compared to COSMO-SAC (segment activity coefficient) ones. The best simulation obtained with nonsolvated ions occurred probably due to 蟺 electron interactions with ion charge and hydrogen bond with the solvent. In the experiment, the researchers used many compounds, for example, 2,2′-Oxybis(ethan-1-ol) (cas: 111-46-6Reference of 111-46-6).
2,2′-Oxybis(ethan-1-ol) (cas: 111-46-6) belongs to alcohols. Similar to water, an alcohol can be pictured as having an sp3 hybridized tetrahedral oxygen atom with nonbonding pairs of electrons occupying two of the four sp3 hybrid orbitals. Converting an alcohol to an alkene requires removal of the hydroxyl group and a hydrogen atom on the neighbouring carbon atom. Dehydrations are most commonly carried out by warming the alcohol in the presence of a strong dehydrating acid, such as concentrated sulfuric acid.Reference of 111-46-6
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts