Some previous linear equations to predict hydrocarbon heats of formation are generalized. The basic molecular descriptors used for the QSPR analysis are atoms and chemcal bonds. This particular choice makes the method extremely simple and quite inexpe...
Some previous linear equations to predict hydrocarbon heats of formation are generalized. The basic molecular descriptors used for the QSPR analysis are atoms and chemcal bonds. This particular choice makes the method extremely simple and quite inexpensive. The predictions for a set of 19 alkenes yield deviations which are similar to experimental uncertainties. Some possible extensions of the method are pointed out.