Improved QSPR Prediction of Heats of Formation of Alkenes
Pablo R. Duchowicz, Eduardo Alberto Castro · Journal of the Korean Chemical Society · 2000
P. Duchowicz and E. A. Castro*CEQUINOR, Departamento de Quimica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 962, La Plata 1900, Argentina(Received July 14, 2000) . . QSPR ! #$ % &' )*+ ( +% - ,% ./0 . 12 4 3 5 67 89: ; : 2 . 19? @A B2 C DEFG H IG J . 5 KK LM2 NO BP Q* .ABSTRACT. 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 particularchoice makes the method extremely simple and quite inexpensive. The predictions for a set of 19 alkenes yield devi-ations which are similar to experimental uncertainties. Some possible extensions of the method are pointed out.