Use of Partition Coefficients in a Hexane-Acetonitrile System in the GC-MS Analysis of Polyaromatic Hydrocarbons in the Example of Delayed Coking Gas Oils

The partition coefficients' application in the hexane-acetonitrile system as an additional identification feature of polyaromatic hydrocarbons in the review gas chromatography-mass spectrometry analysis of delayed coking gas oils has been considered. The UNIFAC model was used to calculate the partition coefficients of polycyclic aromatic hydrocarbons. It is shown that methyl derivatives of naphthalene, fluorene, anthracene, and pyrene can be identified with an accuracy up to several methyl groups by the position of the figurative point on the partition coefficient-retention index plane. The experimental values of partition coefficients for naphthalene, anthracene, and pyrene are 0.82, 0.78, and 0.77, respectively. The appearance of one methyl group increases the partition coefficient by 0.15-0.2 on average. A total of 53 polyaromatic hydrocarbons were identified in this way.

Automated summary

The study used the UNIFAC model to calculate the partition coefficients of polycyclic aromatic hydrocarbons and found that methyl derivatives of naphthalene, fluorene, anthracene, and pyrene can be accurately identified by the position of the figurative point on the partition coefficient-retention index plane.