Over the years, researchers have reported solubility data in the chemical, pharmaceutical, engineering, and environmental literature for several thousand organic compounds. Until the first publication of the Handbook of Aqueous Solubility Data, this information had been scattered throughout numerous sources. Now newly revised, the second edition of

Over the years, researchers have reported solubility data in the chemical, pharmaceutical, engineering, and environmental literature for several thousand organic compounds. Until the first publication of the Handbook of Aqueous Solubility Data, this information had been scattered throughout numerous sources. Now newly revised, the second edition of this landmark volume continues the tradition of providing an extensive compilation of published aqueous solubility data for a wide variety of organic nonelectrolytes and unionized weak electrolytes. Adds data on 500 more organic compounds This latest edition adds 2000 new solubility values, bringing the total count to over 18,000 data points. Almost 500 organic compounds have been added, increasing the total number to 4661. This volume includes data for pharmaceuticals, pollutants, nutrients, herbicides, and pesticides as well as agricultural, industrial, and energy-related compounds. The same convenient format Each compound is identified by a sequential number along with molecular formula, compound name, synonyms, molecular weight, Chemical Abstracts Service Registry Number, melting point, and boiling point if available. Each entry has a five-point evaluation score for the quality of the reporting of the data, along with the full citation, and comments from the authors when necessary. The user-friendly format gives a clear depiction of each piece of solubility data with enough information to estimate its validity. The Handbook of Aqueous Solubility Data gives scientists in a broad range of fields a portable, accessible resource for solubility data of numerous compounds and a single system for the evaluation of the data supplied.

Several methods have been proposed for the prediction of aqueous solubility. This study proposes the SCRATCH model for the aqueous solubility estimation of a compound directly from its structure. The algorithm utilizes predicted melting points and predicted aqueous activity coefficients for the solubility estimation, reflecting the truly predictive nature of the model. It uses two additive, constitutive molecular descriptors (enthalpy of melting and aqueous activity coefficient) and two non-additive molecular descriptors (symmetry and flexibility). The melting point prediction is trained on over 2200 compounds whereas the aqueous activity coefficient is trained on about 1640 compounds, making the model very rigorous and robust. The model is validated using a 10-fold cross- validation. A comparison with the General Solubility Equation suggests that the SCRATCH predicted aqueous solubilities have a slightly more average absolute error. This could result due to the fact that SCRATCH uses two predicted parameters whereas the GSE utilizes only one predicted property. Although the GSE is simpler to use, the drawback of requiring an experimental melting point is overcome in SCRATCH which can predict the aqueous solubility of a compound just based on its structure and no experimental values.