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

✍ Scribed by Yoshikatsu Miyashita; Hiroyuki Ohsako; Tohru Okuyama; Shin-Ichi Sasaki; Milan Randić

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 390 KB
Volume: 29
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1260290413

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✦ Synopsis

Abstract

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 = __P__0 + __P__1+__P__2 − __P__3, apparently adequately represents both the size of molecules and the molecular shape, i.e. variations in properties among isomers.

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