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利用Joback法和Joback修正法估算5597种有机物的正常沸点,并对2种方法进行比较和评价。通过估算精度对比分析,指出了2种估算方法的优缺点,并就它们的估算能力及适用范围提出建议。结果表明:Joback法和Joback修正法计算过程简单使用方便,但是无法区分同分异构体。2种估算方法都对碳原子数大于40(C40)的化合物的估算误差较大;2种估算方法在估算烯烃时的精度最好,平均相对误差为3.66%;其次是含硫化合物,平均相对误差为4.26%。Joback修正法在Joback法基础上对估算含卤素化合物正常沸点进行了改进,其中对含氯化合物的修正最好,相对平均误差为6.03%。Joback修正法的修正效果不是很明显,需要进一步改进。
The normal boiling points of 5597 organic compounds were estimated by Joback method and Joback correction method, and the two methods were compared and evaluated. By comparative analysis of the estimation accuracy, the advantages and disadvantages of the two kinds of estimation methods are pointed out, and their estimation ability and application range are put forward. The results show that the calculation process of Joback method and Joback method is simple and easy to use, but it can not distinguish the isomers. The estimation error of the compounds with C40> 40 (C40) was higher in both estimation methods. The accuracy of the two estimation methods was the best when estimating alkenes with the average relative error of 3.66%, followed by the sulfur-containing compounds, with the average relative The error is 4.26%. The Joback correction method is based on the Joback method to improve the normal boiling point of halogen-containing compounds. Among them, the correction for chlorine-containing compounds is the best with a relative average error of 6.03%. Joback correction effect of the amendment is not obvious, need to be further improved.