Prediction of gas chromatographic retention indices using variable connectivity index

Milan Randić, Subhash C Basak, Matevž Pompe, Marjana Novič

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

We have re-examined gas chromatographic retention indices of alkanes (48 compounds), and alcohols (31 compounds), combining all molecules into a single set (n=79) using variable connectivity index 1χf. By varying the weight for oxygen atom we obtained the regression characterized by the correlation coefficient r = 0.9933, the standard error s=14.24 retention time units, and Fisher ratio F = 5695. Use of the simple connectivity index 1χ, which does not differentiate carbon and oxygen atoms, gives regression with the standard error four times larger.

Original languageEnglish (US)
Pages (from-to)169-180
Number of pages12
JournalActa Chimica Slovenica
Volume48
Issue number2
StatePublished - Dec 1 2001

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