QSPR: The Correlation and Quantitative Prediction of Chemical and Physical Properties from Structure

摘要

The structural formula of an organic compound, in principle, contains coded within it all of the information which predetermines the chemical, biological, and physical properties of that compound. The molecular formula defines precisely all of the molecular properties and features, including, for example, the compound's rate of oxidation, the equilibrium constant and rate of absorption on any defined surface, the degree to which it will inhibit rust formation in sea water under any defined set of conditions, and so on. If we could only read the code, such properties could be elucidated simply from a knowledge of the molecular formula.