Normal boiling points of haloalkanes from electrotopological state indices
Gordon G. Cash, Suzanne B. Hartigan, Jay Leslie Tunkel · Toxicological & Environmental Chemistry Reviews · 2008
Electrotopological state indices have successfully predicted a variety of physical, chemical, and biological properties of substances. Since these indices are easy to calculate, they offer an advantage for large datasets over descriptors more difficult to calculate, and also for regulatory applications where time constraints may not allow extensive computations. Here, we show their utility in predicting normal boiling points of a variety of halogenated alkanes, using more diverse sets of molecules than previously published studies. The best model produced in this work had r 2 = 0.97 and an absolute mean error of 9.98 K for a robust validation set.