SOME PROPOSED CRITERIA FOR SIMULANTS IN SUPERCRITICAL SYSTEMS

There is a need for identifying realistic simulants of toxic compounds , to be used in investigating the possible disposal of the latter thro ugh oxidation in supercritical water. We have computed several molecul ar properties, related to size and to interaction tendency, for a grou p of three toxic molecules and five proposed simulants; the calculatio ns were carried out at the ab initio HF/STO-5G//HF/STO-3G* level. Two of these properties, the molecular volume and the sum of the variance s of the positive and negative electrostatic potentials on the molecul ar surface, were used to quantitatively predict supercritical solubili ty. On the basis of these factors, 1.5-dichloropentane is a very promi sing simulant for sulfur mustard.