A group-contribution method for the estimation of Hansen solubility parameters of pure organic compounds is presented. It uses two kinds of characteristic groups: first-order groups that describe the basic molecular structure of compounds and second-order groups, which are based on the conjugation theory and improve the accuracy of predictions. A large variety of characteristic groups ensure the prediction of Hansen solubility parameters for a broad series of organic compounds, including those having complex multi-ring, heterocyclic, and aromatic structures. The predictions are exclusively based on the molecular structure of compounds, and no experimental data are needed. The predicted values permit a fairly reliable selection of solvents based on the radius of a Hansen solubility parameter sphere or on a Teas parameter ternary plot. Especially designed algorithms permit the preparation of a list of new molecular structures which, if synthesized, could be the ideally suited solvents for a series of corresponding applications.
A simple, yet quite accurate method for predicting properties of organic compounds of environmental and nutraceutical interest is presented. It is an extension of a previous successful group-contribution method (Constantinou, L.; Gani, R. AIChE J. 1994, 40, 1697 and uses two kinds of groups: first-order groups that describe the basic molecular structure of the compounds and second-order groups, which are based on conjugation theory and improve the accuracy of the predictions. Twenty-six new first-order groups have been defined to ensure that the molecular structures of any compound of biochemical interest, including complex aromatic, multiring, and heterocyclic compounds, can be easily described. Furthermore, 12 new second-order groups have been defined to enhance the reliability of the predictions and the applicability of the method. The three properties that have been estimated by the new method are the octanol-water partition coefficient (logKow), the total (Hildebrand) solubility parameters at 25 °C, and the flash point. These properties have many applications in the chemical, pharmaceutical, and food industries, as well as in the protection of the environment.
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