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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.There are two main alternative approaches to Edisonian random testing to find compounds with superior properties. One consists of theoretical calculations using quantum and statistical QSPR THE CORRELATION A N D QUANTITATIVE PREDICTION-A R KATRITZKY ET AL 28 1 10 References

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For Abstract see ChemInform Abstract in Full Text.

A quantitative structure−property relationship (QSPR) treatment of the normal boiling points was performed for a structurally wide variety of organic compounds using the CODESSA (comprehensive descriptors for structural and statistical analysis) technique. A highly significant two-parameter correlation (R 2 = 0.9544, s = 16.2 K) employs just two molecular parameters, a bulk cohesiveness descriptor, G I 1/3, and the area-weighted surface charge of the hydrogen-bonding donor atom(s) in the molecule. A more refined QSPR model (with R 2 = 0.9732 and s = 12.4 K) includes, in addition, the most negative atomic partial charge and the number of the chlorine atoms in the molecule. The four-parameter equation offers an average predicted error of 2.3% for a standard set of compounds with an average experimental error of 2.1%. The QSPR equations developed allow remarkably accurate predictions of the normal boiling points for a number of simple inorganic compounds, including water.