Abstract
The relationship between chemical structure and boiling point of hydrocarbons in a heavy oil has been proposed based upon systematic structural analyses using high performance liquid chromatography (h.p.l.c.) and gas chromatography-mass spectroscopy (g.c.-m.s.). The boiling point of a compound in a coal-derived liquid was converted from the retention time in g.c.-m.s. by calibration using a series of aromatic hydrocarbon standards. The chemical structures of the aromatic hydrocarbon compound types are characterized by five atomic groups: numbers of total carbons, aromatic rings, naphthenic rings, aromatic conjunction carbons and aromatic inner carbons. At a total carbon number in a given compound, the group contributions to the boiling point, rendered as deviations from the boiling point of an n-paraffin with the same carbon number, were determined by regression analysis. They are as follows: 29.7 K per aromatic ring, 10.4 K per naphthenic ring, 1.7 K per aromatic conjunction carbon and −4.6 K per aromatic inner carbon. A simple equation for calculating boiling points of hydrocarbons is proposed, which requires only chemical structure information.
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