The Connection of Macroscopic and Quantum Properties of Substances by Example of n-Alkanes

The estimation of physical-chemical properties of n-alkanes is essential in the theory of chemical structure of substance and engineering practice. We have ascertained quantitative correlations between macroscopic properties of substances by example of n-alkanes and characteristics of their electronic structure： Z = a;eB·E, where Z, physical-chemical property （for example, boiling point, molecular weight, density, ets.）; cti and 13i, suitable empirical coefficients, which depend on topological index of chemical structure; E, characteristic of their electronic structure （calculated values of highest occupied and lowest unoccupied molecular orbitals energy, ionization potential and electron affinity, as well as the width of conducting band）. Received relationship for n-alkanes C1-C10 is confirmed by statistical data manipulation, have correlation coefficient R = 0.76/1.0. The existence of such correlations means the availability of the concept of physical-chemical properties forecasting direct from quantum comp