Alan R. Katritzky

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The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using a quantitative structure-property relationship (QSPR) approach. A five-descriptor equation with the squared correlation coefficient (R2) of 0.949 for vapor pressure and a six-descriptor equation with R2 of 0.879 for aqueous solubility(More)
Understanding of the reactivity of organic molecules in hot water is developing from studies aimed at explaining how organic matter (kerogen) forms in natural environments and then breaks down into energy source materials. In natural systems where kerogens are depolymerized, hot water is ubiquitous and usually contains salt and minerals. Reactions such as(More)
The aqueous solubilities of a set of 109 hydrocarbons and 132 halogenated hydrocarbons (total 241) are correlated by a three term equation using descriptors calculated solely from molecular structure, with a correlation coefficient (R) of 0.979 and a standard error (s) of 0.386 log units. This equation allows the estimation of aqueous solubilities of(More)
Chiral N-Tfa- and N-Fmoc-protected (alpha-aminoacyl)benzotriazoles 1a-j undergo Friedel-Crafts-type reactions with indole, N-methylindole, pyrrole, N-methylpyrrole, and benzene in the presence of AlCl(3) in efficient two-step sequences leading to enantiomerically pure alpha-amino N-heterocyclic ketones 2, 3, 5, 6, and 7 or diketone 4. In the absence of a(More)
Aquantitative structure-property relationship studywasperformedon the criticalmicelle concentration (cmc) of nonionic surfactants using the CODESSA program. A known correlation between the logarithm of the cmc and counts of linear alkane carbon atoms and ethoxy groups in linear alkyl ethoxylates was improved (R2 ) 0.996) by adding cross terms of these(More)