Evaluating the properties of ionic liquid at variable temperatures and
pressures by QSPR
- Shuying Zhang,
- Qingzhu Jia,
- Fangyou Yan,
- Xia Shuqian,
- Qiang Wang
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.