McGowan characteristic volume

In this equation E (R2) is the excess molar refraction, S (tt ) is the solute dipolarity-polarizabiUty, A (2a ) and B(2 3 ) are the solute H-bond acidity and basicity, respectively, and Vis the McGowan characteristic volume (in cm mol /100). The solute size, V, (molecule favors octanol) together with solute H-bond basicity, B, (favors water) are the dominating parameters of this equation. The use of Bo(2P ) resulted in equation... 

Zhao and coworkers [53] also constructed a linear model using the Abraham descriptors. The MLR model possesses good correlation and predictability for external data sets. In this equation, E is an excess molar refraction (cm3/mol/ 10.0) and S the dipolarity/polarizability, A and B are the hydrogen bond acidity and basicity, respectively, and V is the McGowan characteristic volume (cm3/ mol/100). The large coefficients of A and B indicate too polar molecules having poor absorption. 

Here E is the solute excess molar refractivity, S is the solute dipolarity/ polarizability A and B are the overall or summation hydrogen-bond acidity and basicity, respectively and V is the McGowan characteristic volume lower-case letters stand for respective coefficients which are characteristic of the solvent, c is the constant. By help of sfafisfical methods like the principal component analysis and nonlinear mapping, the authors determined the mathematical distance (i.e., measure of dissimilarify) from an IL fo seven conventional solvents immiscible with water. It appears that the closest to the IL conventional solvent is 1-octanol. Even more close to IL is an aqueous biphasic system based on PEG-200 and ammonium sulfate (and even closer are ethylene glycol and trifluoroethanol, as calculated for hypofhefical water-solvenf sysfems involving fhese solvenfs). 

For substituent groups, the excess electron polarizability Aag was also defined [Dearden et al, 1991b] as the difference between the calculated electron polarizability for straight chain alkyl groups by using a model based on the - McGowan characteristic volume Vx and the effective electron polarizability of the substituent ... 

This equation is based on Abraham s solvation equation which uses five molecular descriptors excess molar refraction (F), solute polarity/polarizability (S), McGowan characteristic volume (V), solute overall acidity (A) and basicity (B). The steric (size/shape) descriptors E, S and V have a positive effect on oral absorption, while the descriptors related to H-bonding, A and B, have a negative effect. The model accounts for 74% of the variance (r ) in the data and the predictions have a 14% standard error (i). This is nearly as good as it gets, since the experimental biological variance is ca. 15%. 

V is the McGowan characteristic volume that represents London dispersion. 

The CMC also varies logarithmically with the characteristic volume of the monomeric surfactant molecule. Thus, Eq. 13, developed by Sowada and McGowan [91], can be used to predict the CMC ... 

Abraham MH, McGowan JC (1987) The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography. Chromatographia 23 243-246. 

In Eq. (11.13) Vx is the so-called McGowan s characteristic volume calculatable simply from the molecular structure, rr" is the dipolarity/polarizability of the analyte which can be determined by gas-chromatographic and other measurements, is... 

The McGowan s characteristic volume is frequently used as a measure of the cavity term in —> linear solvation energy relationships. 

Here Rs is the excess molar refraction of the solute over that of an alkane with the same characteristic volume (Abraham et al. 1990) (not further specified). The Kamlet-Taft solvatochromic parameters of the solute (Kamlet et al. 1983) are n, the polarity/polarizibility, a the HB donation (electron pair acceptance) ability, and P the HB acceptance (electron pair donation) ability. The volume of the solute is represented by the Abraham-McGowan volumes Vx (Abraham and McGowan 1987), based on invariant atom and bond contributions. The parameters a and /9 pertain to the monomeric solutes (measured in dilute solutions thereof). The correlation coefficient for Eq. (1.21) for 408 solutes is 0.998 and the standard deviation is 0.15. 

Several research groups [70-74] studied symmetrical and non-symmetrical cyclic urea derivatives extensively. Nugiel et al. [70] reported the enzyme inhibitory activity (Ki) of symmetrical cyclic urea derivatives in which the characteristic benzyl Pi/Pj moiety was replaced by novel Pi/Pj substituents (16). P2/P2 substituents were either benzyl or CH2-cyclopropyl groups. The activity was shown to be significantly correlated with the McGowan s volume of Pi/P i-substituent and two indicator variables [ 14]. 

Characteristic Atomic Volumes in cm3 moT1 (From Abraham and McGowan, 1987)... 

Pj is the overall hydrogen bond basicity, and Vx is the McGowan s characteristic molecular volume [(cm3/mol)/100]. Hydrogen bond interactions between acidic and basic sites in the compound, x P , are incorporated in Equation (3.42). 

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