… of the absolute solvation free … water partition coefficient without (or at least with a minimum)
experimental information, based on the estimation of absolute solvation energies in water …

… the partitioning of solute molecules between aqueous and organic phases. Theoretical …
on statistical approaches in which experimental partition coefficients are fit to group or atom-…

… hexadecane/water and 1-octanol/water partition coefficients for a … , directly measured,
alkane/water partition coefficients will simply … The 1-octanol/water partition coefficient is measured …

… The solvation free energy (SFE) computed in the alkanes for … The molecular partition
coefficients for alkane-water partition … -water, alkane-water, and hexadecane-water partitions of a …

… cases, eg, 1-octanol/water partition of n-alkanes, 14 1-ethylpropylamine 24 and 3-… water
(hydrogen bonding solvents). We will then use these results to estimate the partition coefficients …

… Using the alkane−water LSER, solvation of polar solutes in the organic phase, particularly …
the partition coefficient, K fw . Additionally, alkane−water LSER predictions of nonpolar solute …

… For example, measured partition coefficients, K,are often inserted into the formula −RTlnK
to … that the FH theory betteraccounts for the partitioning of benzene from water to alkanes of …

… /water partition coefficients for 27 alkane alcohols were predicted by quantum-chemical
calculations with three solvation … octanol/air partition coefficient, the SMD solvation free energy in …

… is related to the transfer free energy of a compound from water to octanol. Here, we … partition
coefficient based on the statistical-mechanical, 3D-RISM-KH molecular theory of solvation. It …

… (1) the primary solvation forces in the two solvent … -water (&-,) and hexadecane-water @&,.)
partition coefficients have been determined at 25C for a series of alkylbenzenes, alkanes, al…