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.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 451–457, March, 2008.
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Smolenskii, E.A., Bavykin, V.M., Ryzhov, A.N. et al. Cetane numbers of hydrocarbons: calculations using optimal topological indices. Russ Chem Bull 57, 461–467 (2008). https://doi.org/10.1007/s11172-008-0073-0
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DOI: https://doi.org/10.1007/s11172-008-0073-0