Fragment-topological Descriptors for QSPR Estimation of Normal Boiling Temperature of Organic Oxygen Compounds
Jacek Juliusz Kozioł · Polish Journal of Chemistry · 2009
The new QSPR correlation equation was developed for the estimation of the boiling points of three families of oxygen containing aliphatic compounds. This equation includes contributions depending on the total number of carbon atoms forming a molecule and the fragment term represented as an explicit function of some basic topological characteristics of the molecular structure. The original mathematical form for description of non-linear contribution is suggested. A three-parameter correlation with the squared correlation coefficient r 2 = 0.9991 gives excellent predictions for 116 oxygenated compounds, with mean square deviation s = 2.09 K and mean error of ±1.66 K. All the parameters involved in these equations can be obtained solely from the chemical structure.