IMPROVED PREDICTION OF CRITICAL TEMPERATURES AND CRITICAL PRESSURES FOR NORMAL ALKANES C n H 2n+2 WITH n ≤ 43 AND BRANCHED ALKANES WITH n ≤ 9 FROM RATHER SIMPLE TOPOLOGICAL DESCRIPTORS
Germán Krenkel, Eduardo Alberto Castro · Journal of Theoretical and Computational Chemistry · 2003
Critical temperatures and critical pressures are calculated within the framework of the QSPR theory for a set of normal alkanes and a set of branched alkanes. The chosen molecular descriptors are the simplest topological properties: number of atoms, coordination numbers and chemical bonds. Predictions are quite satisfactory when compared with the available experimental data. These results are in line with other similar ones for a set of diverse organic compounds. Some possible future extensions are pointed out.