COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials was written by Dupeux, Tristan;Gaudin, Theophile;Marteau-Roussy, Clementine;Aubry, Jean-Marie;Nardello-Rataj, Veronique. And the article was included in Flavour and Fragrance Journal in 2022.Reference of 106-21-8 The following contents are mentioned in the article:
A predictive tool called COSMO-RS, Conductor-Like Screening Model for Real Solvents, based on quantum chem., dielec. continuum models, electrostatics surface interactions, and statistical thermodn., has been used to predict five key physicochem. properties of raw materials used in perfumery industries. The prediction of b.p. (BP), octanol-water partition coefficient (log P), vapor pressure (VP), water solubility (WS), and Henry′s law constant (HLC) of fragrance mols. has been validated with a reference data set of 166 organic compounds Knowing these properties for a fragrance mol. is essential and being able to predict them precisely can be particularly useful in the development of new mols. or in the replacement of controversial mols. regarding safety issues without compromising the overall hedonic accord. Finally, mapping the vapor pressure vs. the Henry′s law constant and the octanol-water partition coefficient consistently predicts the note class of the mols. useful for release comparison of captives. This study involved multiple reactions and reactants, such as 3,7-Dimethyloctan-1-ol (cas: 106-21-8Reference of 106-21-8).
3,7-Dimethyloctan-1-ol (cas: 106-21-8) 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. The most common reactions of alcohols can be classified as oxidation, dehydration, substitution, esterification, and reactions of alkoxides.Reference of 106-21-8
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts