PMC:6194691 / 213637-214325 JSONTXT

{"target":"http://pubannotation.org/docs/sourcedb/PMC/sourceid/6194691","sourcedb":"PMC","sourceid":"6194691","source_url":"https://www.ncbi.nlm.nih.gov/pmc/6194691","text":"Abraham et al. [165] applied this approach to the prediction of partition coefficients from water into a number of solvents, including n-octanol for which25 logKn-octanol/water=0.088+0.562R2-1.054π2H-3.46∑β2H+3.81Vxwhere the descriptors are: excess molar refraction, R2; polarizability, π2H; solute hydrogen bond basicity, β2H, which is summed over the appropriate groups in the molecule; and molecular volume, Vx. See [165] and references therein for the rationale for choosing these descriptors and their definitions. The volume term makes the largest contribution to the differences between the 18 substances considered [166] with the larger substances being more soluble in n-octanol.","divisions":[{"label":"label","span":{"begin":154,"end":156}}],"tracks":[]}