Modified Joback group contribution method for normal boiling point of aliphatic halogenated compounds
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For the screening of alternatives of chlorofluorocarbons (CFCs), one of the limitations encountered is the nonavailability of primary data including normal boiling point and critical temperature. The Joback method, which was proposed for the prediction of boiling point from molecular structure of an organic compound, when tested for an aliphatic halogenated compound, was inadequate in accuracy. It appears that halogens have to be treated differently from other functional groups because of halogen...halogen and halogen...hydrogen nonbonded interactions. A modified Joback method, with an improved capability, is proposed with a reestimate of the group contribution by F and also with an addition of some groups and corrections for perfluorination, partial fluorination (with or without other halogens), perhalogenation (with or without F), and partial halogenation (without F)