Calculation of octanol-water partition coefficients of organic solutes from their molecular volumes
Article Abstract:
Octanol-water partition coefficients of organic solutes can be calculated from their molecular volumes. Addition of increments for the various atoms that make up a molecule can simplify obtaining the van der Waals volume of an organic solute, one of parameters used for finding the logarithm of the partition coefficient of an organic solute between water and n-octanol. The other parameter needed is an integer that can be found by summation of the integral N values associated with the various polar groups in the molecule if the polar groups are not too close to each other. The N parameter probably measures the total number of hydrogen bonds between the hydrogen of water and the H-acceptor bonding sites of the polar groups of the solute molecule.
Publication Name: Canadian Journal of Chemistry
Subject: Chemistry
ISSN: 0008-4042
Year: 1998
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Ketonization of (Z)-2-methoxy-1,2-diphenylvinyl alcohol
Article Abstract:
Rates of ketonization of (Z)-2-methoxy-1,2 diphenylvinyl alcohol were measured in aqueous sodium hydroxide and perchloric acid solutions and in ammonium ion and formic acid buffers. Results were used to set up a rate profile for the reaction. Data show that the compound is an extremely stable enol. Its lifetime is 3.6 hours at the bottom of its rate profile. Comparison with simple models makes possiblea 1500-fold retardation for the beta-methoxy substituent and partition of this rate factor into a 440-fold retardation for the beta-phenyl substituent.
Publication Name: Canadian Journal of Chemistry
Subject: Chemistry
ISSN: 0008-4042
Year: 1998
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