Computerized database and software for retrieval, processing, and prognosis of rate and equilibrium constants of chemical reactions

Abstract

A computerized database on rate and equilibrium constants of chemical reactions was created. Two versions of the database, one limited to the pKa data, which employs the graphical display of the structures, and the other that enables systematic withdrawal of data selected by several conditions over all 14 main reaction types, are represented. The algorithm for statistical treatment of large sets of data to create and check mathematical models for their chemical interpretation was modified and refined. The software has been used for the treatment of large sets of data on solvent and subtituent effects and can be employed for the prognosis of new data not yet studied experimentally.