Journal ArticleDOI
Modeling the octane numbers of alkenes by the inverse function method
TLDR
In this paper, the octane number of alkenes has been simulated with the use of optimal topological indices and the results suggest the maximum attainable (within linear QSPR approaches) accuracy of calculation, which exceeds by a few orders of magnitude that of previously known procedures.Abstract:
On the basis of the octane-number topological equivalents (TEs) constructed earlier by the inverse function method, related to the octane numbers by a biunique function, and linearly dependent on the number of carbon atoms n for n-alkanes, the octane numbers of alkenes have been simulated with the use of optimal topological indices. The models obtained suggest the maximum attainable (within linear QSPR approaches) accuracy of calculation, which exceeds by a few orders of magnitude that of previously known procedures. The octane numbers are predicted for 68 alkenes that have not been characterized experimentally.read more
Citations
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QSPR Studies on the Octane Number of Toluene Primary Reference Fuel Based on the Electrotopological State Index
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Applying Machine Learning to Chemical Industry: A Self-Adaptive GA-BP Neural Network-Based Predictor of Gasoline Octane Number
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References
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Journal ArticleDOI
Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons
TL;DR: In this paper, a topological index Z is proposed for a connected graph G representing the carbon skeleton of a saturated hydrocarbon, where Z is the sum of a set of the numbers p(G,k), which is the number of ways in which such k bonds are so chosen from G that no two of them are connected.
Journal ArticleDOI
Correlation of Heats of Isomerization, and Differences in Heats of Vaporization of Isomers, Among the Paraffin Hydrocarbons
Journal ArticleDOI
Development of a Detailed Gasoline Composition-Based Octane Model
TL;DR: In this paper, a model that predicts the research and motor octane numbers of a wide variety of gasoline process streams and their blends including oxygenates based on detailed composition is presented, which is applicable to any gasoline fuel regardless of the refining process it originates from.