Recent claims that linear relationships exist between energetic, geometric, and magnetic criteria
of aromaticity are shown to be invalid for any representative set of heteroaromatics in which the
number of heteroatoms varies.
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 (R 2 ) of 0.949 for vapor pressure and a six-descriptor equation with R 2 of 0.879 for aqueous solubility were obtained. All descriptors were derived solely from the chemical structure of the compounds. The QSPR correlation equations for vapor pressure and aqueous solubility allow the reliable prediction of water-air partition coefficients.
A new quantitative structure-property relationship (QSPR) five-parameter correlation (R 2 ) 0.946) of molar glass transition temperatures (T g /M) for a diverse set of 88 polymers is developed with the Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA) program. The descriptors are all calculated directly from the molecular structure, and the approach given is applicable, in principle, to all linear polymers of regular structure.
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