Figure 1.
Retention index (RI), molar refraction (Rm), and lipophilic subgraph descriptor values (LpSgr1–3) for a series of C8H19N isomers. Rm does not parallel RI variation over a series of isomers. The Rm:RI correlation explains only 6% of RI variation. The value of the largest lipophilic subgraph descriptor for each isomer (LpSgr1) explains 91% of the RI variation and thus captures the structure property relationship to a greater extent.