PREDICTION OF THE ENTHALPY OF FORMATION OF HALOGENATED HYDROCARBONS USING SPARC

Abstract

Standard enthalpies of formation of halogenated hydrocarbons were calculated from models developed for the computer program SPARC. SPARC uses computational algorithms based on chemical structure theory to calculate molecular properties. 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 halohydrocarbons modeled include multi-branched chains, simple conjugated rings, and aromatic compounds. SPARC calculates an RMS deviation of 5.18 kJ mol-1 for these 202 compounds.