Using COSMO-RS to Predict Hansen Solubility Parameters was written by Wojeicchowski, Jose Pedro;Ferreira, Ana M.;Okura, Tifany;Pinheiro Rolemberg, Marlus;Mafra, Marcos R.;Coutinho, Joao A. P.. And the article was included in Industrial & Engineering Chemistry Research in 2022.COA of Formula: C3H8O2 This article mentions the following:
Hansen solubility parameters (HSP) provide essential information on the nature of solvents, being a useful tool in their selection for product and process design. In this work, linear models were developed to estimate HSP based on the use of COSMO-RS (conductor-like screening model for realistic solvents) descriptors. Hansen solubility parameters for 195 compounds were obtained from the literature and classified into two categories: training set (133 compounds) and testing set (62 compounds). Then a factorial regression was carried out to predict dispersion, hydrogen-bonding interaction, and polar contribution of HSP (δD, δH, and δP, resp.) based on σ-moments and energy COSMO-RS descriptors. The description of the dispersion contribution was the least successful due to the low variability of the exptl. data, despite the database containing compounds of a widely different chem. nature. The models obtained proved to be more than simple math. equations since a phys. meaning is achieved when COSMO-RS descriptors are used. The models developed were then applied to the test database. An excellent performance was observed, with δH showing the highest R2 (0.90), and the MAE obtained were 0.98, 1.74, and 1.44 MPa1/2 for δD, δH, and δP, resp., which are lower than those found in previous works. Finally, HSP data for caffeine, nicotine, paracetamol, and
1,2-Propanediol (cas: 57-55-6) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. 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.COA of Formula: C3H8O2
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts