Dupeux, Tristan published the artcileCOSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials, Safety of Benzyl acetate, the main research area is fragrance raw material physicochem property.
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.
Flavour and Fragrance Journal published new progress about Boiling point. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Safety of Benzyl acetate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics