Prediction of the enthalpy of formation of hydrocarbons using SPARC

Standard enthalpies of formation (DeltaH(f)) were calculated with models developed using the computer program SPARC. SPARC uses computational algorithms based on chemical structure theory to calculate the DeltaH(f). Molecular structures are broken into simple functional units (reactophores) with intrinsic properties. Each reactophore is analyzed and the effects of appended molecular structures are quantified through perturbation theory. The DeltaH(f) models have been developed using all known data for saturated and unsaturated hydrocarbons. The structures of these compounds vary from chains to conjugated rings to poly-benzoic aromatic hydrocarbons. The SPARC calculated RMS deviation of these 587 compounds is 4.50 kJ mol(-1).