Correlation for the variations with temperature of solute solubilities in high temperature water

Abstract

Methods for estimating solute solubilities in high temperature water both below and above its boiling point (under pressure) are needed for applications of this medium in processing applications such as sub-critical water extraction, reaction chemistry in heated water, and in the material sciences. There is a paucity of data and correlative methods for estimating solute solubilities under these conditions; the limited existing methods are based on a limited solubility data base, and in some cases predicted solubility values are in quite serious disagreement with experimentally derived data. Here available solute solubility data both above and below the boiling point of water has been correlated for diverse solute types consisting of hydrocarbons, essential oil components, pesticides, polyphenolic compounds, as well as solutes exhibiting high solubility in water under the stated conditions. Utilizing solubility data from diverse sources, appropriate conversions and equations have been derived for converting all solubility data to a mole fraction basis, while the other required physicochemical parameters, such as melting point, boiling point, critical properties, have been estimated, when necessary, largely by group contribution-based methods. A solubility model based on such physicochemical parameters and critical properties of the solutes was derived. An excellent correlation is obtained for x c (estimated) versus x c using this approach and the prediction of solute solubility in water as a function of temperature was found to be excellent for 431 data points representing the solubility of 34 solutes in the temperature range between 298 and 573 K.