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Computer‐assisted studies of structure–property relationships using graph invariants

The correlation between molecular path numbers and chemical shift sums found previously in smaller alkanes is extended to larger alkanes. Using data on alkanes with 2–31 carbon atoms a satisfactory regression equation (R = 0.999 and S = 7.5 is derived based on a single molecular descriptor. The simple combination of elementary path numbers, M = P0 + P1+P2 − P3, apparently adequately represents both the size of molecules and the molecular shape, i.e. variations in properties among isomers.