Journal ArticleDOI
Cetane numbers of hydrocarbons: calculations using optimal topological indices
TLDR
In this article, the QSPR problem for cetane numbers of hydrocarbons, a key property of oil fuels, was considered for the first time, and calculations have been carried out and relations derived for prediction of the Cetane number of alkanes and cycloalkanes.Abstract:
The QSPR problem for cetane numbers of hydrocarbons, a key property of oil fuels, was considered for the first time. Based on the approach developed, calculations have been carried out and relations derived for prediction of the cetane numbers of alkanes and cycloalkanes. Results of cetane number calculations for 180 unknown and non studied hydrocarbons are presented.read more
Citations
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Journal ArticleDOI
Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
Alan R. Katritzky,Minati Kuanar,Svetoslav Slavov,C. Dennis Hall,Mati Karelson,Iiris Kahn,Dimitar A. Dobchev +6 more
Journal ArticleDOI
Predicting Fuel Ignition Quality Using 1H NMR Spectroscopy and Multiple Linear Regression
TL;DR: An improved model for the prediction of ignition quality of hydrocarbon fuels has been developed using 1H nuclear magnetic resonance (NMR) spectroscopy and multiple linear regression (MLR) modeling as discussed by the authors.
Journal ArticleDOI
A Novel Group Contribution Method for the Prediction of the Derived Cetane Number of Oxygenated Hydrocarbons
Manuel Dahmen,Wolfgang Marquardt +1 more
TL;DR: A simple, yet predictive, estimator for the derived cetane number of pure oxygenated hydrocarbons covering acyclic and cyclic, branched and straight, saturated and unsaturated hydroc...
Journal ArticleDOI
Graph neural networks for prediction of fuel ignition quality
Artur M. Schweidtmann,Jan G. Rittig,Andrea König,Martin Grohe,Alexander Mitsos,Alexander Mitsos,Manuel Dahmen +6 more
TL;DR: Prediction of combustion-related properties of (oxygenated) hydrocarbons is an important and challenging task for which quantitative structure–property relationship (QSPR) models are frequently used.
Journal ArticleDOI
Prediction of the Cetane Number of Diesel Compounds Using the Quantitative Structure Property Relationship
TL;DR: In this article, a quantitative structure property relationship (QSPR) methodology has been applied to predict the cetane number (CN) of hydrocarbons that are likely to be found in diesel fuels.
References
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Journal ArticleDOI
Molecular modeling of the physical properties of the alkanes
TL;DR: In this article, the intrinsic dimensionalities of the data and parameter sets were examined using principal component analysis (PCA) and the authors found that a single factor accounts for about 82% of the variance in the eight physical properties.
ReportDOI
Compendium of Experimental Cetane Number Data
TL;DR: In this article, a compilation of reported cetane numbers for pure chemical compounds is presented, including 299 pure compounds, including 156 hydrocarbons and 143 oxygenates, from several different measurement techniques, each of which has associated uncertainties.
Journal ArticleDOI
Topological Indices in Organic Chemistry
TL;DR: In this paper, the numerical characteristics of molecular structures, called topological indices, which are used for the quantitative description of the structures of organic compounds, are examined and analyzed as one of the procedures for determining the relation between the structure of chemical compounds and their properties.
Journal ArticleDOI
Ad hoc optimal topological indices for QSPR
TL;DR: In this paper, the optimal topological indices for particular physicochemical properties can be designed using the chemical structure matrix, taking the alkane boiling points as examples, and the advantages of the new indices are shown.