화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.97, No.51, 13807-13809, 1993
Partition-Coefficients of Nitroaromatics Expressed in Terms of Their Molecular-Surface Areas and Electrostatic Potentials
We have applied our general interaction properties function (GIPF) to the correlation analysis of octanol/water and acetonitrile/NaCl-saturated-water partition coefficients, P-ow and P-aw for benzene, toluene, and nine of their nitro derivatives. The GIPF approach expresses physical properties in terms of molecular surface area in conjunction with several statistically-based quantities related to the surface electrostatic potential; all of these have been evaluated through ab initio SCF-MO calculations. Very good dual- and three-parameter relationships are obtained for both log P-ow and log P-aw. We find that the positive potentials above and below the nitroaromatic rings are important determinants of P-ow whereas the regions of negative potential are not highly significant for either P-ow or P-aw.