SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2019, Vol. 27 ›› Issue (4): 835-844.DOI: 10.1016/j.cjche.2018.06.031

• Separation Science and Engineering • Previous Articles     Next Articles

QSPR modeling of azeotropic temperatures and compositions for binary azeotropes containing lower alcohols using a genetic function approximation

Yixin Ma1, Kang Ma2, Huixin Wang3, Xueli Geng2, Jun Gao1, Zhaoyou Zhu2, Yinglong Wang2   

  1. 1 College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China;
    2 College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China;
    3 National Registration Center for Chemicals, SINOPEC Research Institute of Safety Engineering, Qingdao 266071, China
  • Received:2018-04-18 Revised:2018-06-15 Online:2019-06-14 Published:2019-04-28
  • Contact: Yinglong Wang
  • Supported by:
    Supported by the National Natural Science Foundation of China (21776145, 21676152) and Key Research Project of Shandong Province (2016GSF116004).

QSPR modeling of azeotropic temperatures and compositions for binary azeotropes containing lower alcohols using a genetic function approximation

Yixin Ma1, Kang Ma2, Huixin Wang3, Xueli Geng2, Jun Gao1, Zhaoyou Zhu2, Yinglong Wang2   

  1. 1 College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China;
    2 College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China;
    3 National Registration Center for Chemicals, SINOPEC Research Institute of Safety Engineering, Qingdao 266071, China
  • 通讯作者: Yinglong Wang
  • 基金资助:
    Supported by the National Natural Science Foundation of China (21776145, 21676152) and Key Research Project of Shandong Province (2016GSF116004).

Abstract: Binary azeotropes, which contain two chemicals with a relative volatility of 1, are very common in the chemical industry. Understanding azeotropes is essential for effectively separating binary azeotropes containing lower alcohols. Experimental techniques and ab initio approaches can produce accurate results; however, these two processes are time consuming and labor intensive. Although thermodynamic equations such as UNIFAC are widely used, experimental values are required, and it is difficult to choose the best groups to represent a complex system. Because of their high efficiency and fast calculation speed, quantitative structure-property relationship (QSPR) tools were used in this work to predict the azeotropic temperatures and compositions of binary azeotropes containing lower alcohols. The QSPR models for 64 binary azeotropes based on centroid approximation and weighted-contribution-factor approximation were established using the genetic function approximation (GFA) procedure in Materials Studio software, and a leave-one-out cross-validation procedure was conducted. External tests of an additional 16 azeotropes were also investigated, and high determination coefficient values were obtained. The best QSPR models were explained in terms of the molecular structure of the azeotropes, and good predictive ability was obtained within acceptable prediction error levels.

Key words: QSPR, Azeotropic temperature, Azeotropic composition, Genetic function approximation, Binary azeotropes

摘要: Binary azeotropes, which contain two chemicals with a relative volatility of 1, are very common in the chemical industry. Understanding azeotropes is essential for effectively separating binary azeotropes containing lower alcohols. Experimental techniques and ab initio approaches can produce accurate results; however, these two processes are time consuming and labor intensive. Although thermodynamic equations such as UNIFAC are widely used, experimental values are required, and it is difficult to choose the best groups to represent a complex system. Because of their high efficiency and fast calculation speed, quantitative structure-property relationship (QSPR) tools were used in this work to predict the azeotropic temperatures and compositions of binary azeotropes containing lower alcohols. The QSPR models for 64 binary azeotropes based on centroid approximation and weighted-contribution-factor approximation were established using the genetic function approximation (GFA) procedure in Materials Studio software, and a leave-one-out cross-validation procedure was conducted. External tests of an additional 16 azeotropes were also investigated, and high determination coefficient values were obtained. The best QSPR models were explained in terms of the molecular structure of the azeotropes, and good predictive ability was obtained within acceptable prediction error levels.

关键词: QSPR, Azeotropic temperature, Azeotropic composition, Genetic function approximation, Binary azeotropes