loading page

Evaluating the properties of ionic liquid at variable temperatures and pressures by QSPR
  • +2
  • Shuying Zhang,
  • Qingzhu Jia,
  • Fangyou Yan,
  • Xia Shuqian,
  • Qiang Wang
Shuying Zhang
Tianjin University of Science and Technology
Author Profile
Qingzhu Jia
Tianjin University of Science and Technology
Author Profile
Fangyou Yan
Author Profile
Xia Shuqian
Tianjin University
Author Profile
Qiang Wang
Tianjin University of Science and Technology
Author Profile

Abstract

ILs thermodynamic properties at variable temperature and pressure, such as density, viscosity and thermal conductivity, are necessarily basal parameters of chemical engineering process. In this paper, some norm descriptors-based QSPR models are established to predict the properties of ILs at variable temperature and pressure. The f-T-P models are developed with 9020 data points of 314 ILs for density, 7342 data points of 351 ILs for viscosity and 608 data points of 87 ILs for thermal conductivity. These models have satisfactory statistical results for the calculation of ILs properties. The validation analysis shows that these QSPR models have good stability and predictability. And the norm descriptors are universal for predicting the properties of ILs. Moreover, these QSPR models are applied to predict parameters of f-T-P models for 16329 ILs generated by combing the cations and anions in the dataset, which might be valuable and further used handily by other chemists.