Estimation of octane rating of hydrocarbon homologs using logistic regression

Зенкевич, И. Г.; Marinichev, A. N.

doi:10.1134/s1070363214110024

Cited by 2 publications

(2 citation statements)

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“…However, considering OR as a physicochemical property of organic compounds it is possible to use average values (with their standard deviations) of parameters determined applying different methods. The example of processing such data for selected petroleum hydrocarbons taken from different sources of information is presented in .…”

Section: Resultsmentioning

confidence: 99%

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Mathematical transformations of recurrent relations for different types of homologues

Зенкевич

2016

Journal of Chemometrics

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Most of discrete properties A of individual organic compounds belonging to single-row homologous seriescan be approximated with first order linear recurrent relations A(n + 1) = aA(n) + b. The important chemical property of recurrences is the equality of coefficients a and b for various homologous series of similar topology (with the same homologous differences at the constancy of the number of rows). The values of coefficients a and b for single-and multi-rows series even with the same structural fragments X = Y are different.The algorithm of the mutual recalculating of the coefficients of recurrent relations for single-and multi-rows homologous series is proposed and considered. It allows evaluating different physicochemical properties of insufficiently characterized unsymmetrical organic compounds with different alkyl substituents, like C 2 H 5 NHC 3 H 7 , (CH 3 ) 2 B(C 2 H 5 ), (CF 3 )N(C 2 F 5 ) 2 , etc., using the data for better characterized "symmetrical" homologues (illustrated by examples).

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Section: Resultsmentioning

confidence: 99%

“…Hence, due to existence of two limits, the sets of OR data both for n ‐alkanes and for other homologous series can be approximated with logistic regression .…”

Section: Resultsmentioning

confidence: 99%