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. Author manuscript; available in PMC: 2021 Aug 30.
Published in final edited form as: J Chem Inf Model. 2018 Mar 6;58(3):591–604. doi: 10.1021/acs.jcim.7b00496

Figure 1.

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.