Solubility of the pesticide diuron in organic nonelectrolyte solvents. Comparison of observed vs. predicted values based upon Mobile Order theory

A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents

“…The MOT approach has been used extensively by Acree and co-workers to predict mole fraction solubilities of various solutes in nonelectrolyte solvents. The solutes studied include anthracene, phenanthrene, pyrene, acenaphthene, fluoranthene, trans -stilbene, , benzil, thianthrene, thioxanthen-9-one, diphenyl sulfone, hexachlorobenzene, ferrocene, 4-nitroaniline and 4-nitro- N,N -dimethylaniline, and diuron and monuron . The MOT is based on a thermodynamic treatment of the liquid state that includes terms for describing the effects that solute−solvent, solvent−solvent, and solute−solute interactions have on the chemical potential of the dissolved solute.…”

“…Solubilities of the pesticides N ‘ N ‘-dimethyl- N -(3,4-dichlorophenyl)urea (diuron) and N ‘ N ‘-dimethyl- N- (4-chlorophenyl)urea (monuron) were also investigated by Abraham, Acree, and co-workers. ,, A prediction based upon MOT for the solubility of diuron in 28 nonalcoholic solvents provided reasonable estimates with an average absolute deviation of 2.3%. The same authors, using the LSER solvation equation, correlated the solubilities of diuron in 22 solvents with an average percentage error of 1.1%.…”

Predicting the Solubilities of Complex Chemicals I. Solutes in Different Solvents

“…We now use eq 17 for data reduction with two solutes: the pesticide diuron and the antiinflammatory drug niflumic acid . Then the results from diuron are also employed to predict the solubility of the pesticide Monuron, which has similar groups.…”

“…We now compare the predictions for diuron with 13 other solvents given by De Fina et al Figure shows a plot of predicted solubilities with the same notation and the same reference solvent as in Figure . Predictions with eq 7 scatter about the diagonal and are clearly better than Scatchard/Hildebrand predictions.…”

Solubility of 2-Naphthol in Organic Nonelectrolyte Solvents. Comparison of Observed Versus Predicted Values Based Upon Mobile Order and Regular Solution Theories

“…4,5 The mobile order theory is at the basis of a new thermodynamic treatment of the liquid state, the quantitative development of which led to equations describing the effect of solvents−solvent, solute−solute and solute−solvent interactions on the chemical potential of solute. [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] In the present communication, we report 2-naphthol solubilities in several different organic solvents at 25.0±0.1 o C. Results of the measurements are used to further test the applications and limitations of predictive expressions derived from the mobile order model.…”