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利用Joback法、Joback修正法、C-G法、M-P法和许文法估算4068种有机物的正常沸点,并与文献实验值相比较。通过估算精度对比分析,指出了5种估算方法的优缺点,并就它们的估算能力及适用于哪些物质,提出选择的建议。结果:CG2使用简便,能区分同分异构体,估算精度高,是最好的估算方法,估算烷烃、氯衍生物、溴衍生物、脂环烃、芳烃、含氮化合物正常沸点时精度最高,平均相对误差分别为1.86%、3.41%、3.40%、2.84%、3.17%、4.61%;MP2估算碘衍生物正常沸点时精度最高,平均相对误差为3.04%;MP4估算氟衍生物、含氧化合物、含硫化合物正常沸点时精度最高,平均相对误差分别为5.71%、3.75%、2.62%;许文法估算烯烃和炔烃正常沸点时精度最高,平均相对误差分别为1.71%和1.74%;Joback修正法修正效果不明显,有待改进。
Joback method, Joback correction method, C-G method, M-P method and Xu Wen method were used to estimate the normal boiling point of 4068 organic compounds and compared with the experimental data. Through comparative analysis of the estimation accuracy, the advantages and disadvantages of the five kinds of estimation methods are pointed out, and the suggestions for their selection are put forward on the basis of their estimation ability and what substances are suitable for them. Results: CG2 is the best method to estimate the isomers, which can be used to estimate the normal boiling point of alkanes, chlorides, bromides, alicyclic hydrocarbons, aromatic hydrocarbons and nitrogenous compounds. , The average relative errors were 1.86%, 3.41%, 3.40%, 2.84%, 3.17%, 4.61%, respectively; MP2 had the highest accuracy when estimating the normal boiling point of iodine derivatives with an average relative error of 3.04% Compounds and sulfur compounds had the highest accuracy at normal boiling point with the average relative errors of 5.71%, 3.75% and 2.62%, respectively. Xu Wenfa was the most accurate with the average relative error of 1.71% and 1.74%, respectively. Joback Correction effect is not obvious, need to be improved.