A sampling of appHcations of Kamlet-Taft LSERs include the following. (/) The Solvatochromic Parameters for Activity Coefficient Estimation (SPACE) method for infinite dilution activity coefficients where improved predictions over UNIEAC for a database of 1879 critically evaluated experimental data points has been claimed (263). (2) Observation of inverse linear relationship between log 1-octanol—water partition coefficient and Hquid [Pg.254]

Vector quantities, such as a magnetic field or the gradient of electron density, can be plotted as a series of arrows. Another technique is to create an animation showing how the path is followed by a hypothetical test particle. A third technique is to show flow lines, which are the path of steepest descent starting from one point. The flow lines from the bond critical points are used to partition regions of the molecule in the AIM population analysis scheme. [Pg.117]

Whereas this two-parameter equation states the same conclusion as the van der Waals equation, this derivation extends the theory beyond just PVT behavior. Because the partition function, can also be used to derive aH the thermodynamic functions, the functional form, E, can be changed to describe this data as weH. Corresponding states equations are typicaHy written with respect to temperature and pressure because of the ambiguities of measuring volume at the critical point. [Pg.239]

The quantities defined by Eqs. (2)—(7) plus Vs max, Vs min, and the positive and negative areas, A and, enable detailed characterization of the electrostatic potential on a molecular surface. Over the past ten years, we have shown that subsets of these quantities can be used to represent analytically a variety of liquid-, solid-, and solution-phase properties that depend on noncovalent interactions [14-17, 84] these include boiling points and critical constants, heats of vaporization, sublimation and fusion, solubilities and solvation energies, partition coefficients, diffusion constants, viscosities, surface tensions, and liquid and crystal densities. [Pg.248]

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