Parameterization of an empirical model for the prediction of n-octanol, alkane and cyclohexane/water as well as brain/blood partition coefficients was written by Zerara, Mohamed;Brickmann, Juergen;Kretschmer, Robert;Exner, Thomas E.. And the article was included in Journal of Computer-Aided Molecular Design in 2009.SDS of cas: 5003-48-5 The following contents are mentioned in the article:
Quant. information of solvation and transfer free energies is often needed for the understanding of many physicochem. processes, e.g the mol. recognition phenomena, the transport and diffusion processes through biol. membranes and the tertiary structure of proteins. Recently, a concept for the localization and quantification of hydrophobicity has been introduced (Jaeger et al., J Chem Inf Comput Sci 43:237-247, 2003). This model is based on the assumptions that the overall hydrophobicity can be obtained as a superposition of fragment contributions. To date, all predictive models for the logP have been parameterized for n-octanol/water (logP oct) solvent while very few models with poor predictive abilities are available for other solvents. We propose a parameterization of an empirical model for n-octanol/water, alkane/water (logP alk) and cyclohexane/water (logP cyc) systems. Comparison of both logP alk and logP cyc with the logarithms of brain/blood ratios (logBB) for a set of structurally diverse compounds revealed a high correlation showing their superiority over the logPoct measure in this context. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5SDS of cas: 5003-48-5).
4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. SDS of cas: 5003-48-5
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics