Efimov Ignaty, Povarov Vladimir Glebovich, Rudko Viacheslav A
Saint Petersburg Mining University, St. Petersburg 199106, Russia.
ACS Omega. 2021 Mar 31;6(14):9910-9919. doi: 10.1021/acsomega.1c00691. eCollection 2021 Apr 13.
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.
在延迟焦化瓦斯油的气相色谱 - 质谱分析综述中，已考虑了分配系数在己烷 - 乙腈体系中作为多环芳烃附加鉴定特征的应用。使用UNIFAC模型计算多环芳烃的分配系数。结果表明，萘、芴、蒽和芘的甲基衍生物可通过分配系数 - 保留指数平面上特征点的位置，精确到几个甲基进行鉴定。萘、蒽和芘的分配系数实验值分别为0.82、0.78和0.77。平均而言，一个甲基的出现会使分配系数增加0.15 - 0.2。通过这种方式共鉴定出53种多环芳烃。
