TY  - JOUR
AU  - Ji, Changzheng
AU  - Shi, Zhaochong
AU  - Zheng, Yichao
AU  - Wang, Weike
AU  - Shi, Jialin
AU  - Peng, Changjun
AU  - Liu, Honglai
PY  - 2026
TI  - Vaporization enthalpy prediction of ionic liquids based on back-propagation artificial neural network
JO  - Green Chemical Engineering
SN  - 2096-9147
SP  - 343
EP  - 352
VL  - 7
IS  - 3
AB  - Vaporization enthalpy (ΔvapH) is a fundamental thermodynamic property of ionic liquids (ILs). Accurate prediction of vaporization enthalpy relies on appropriate mathematical models grounded in precise experimental measurements. The quantitative structure-property relationship (QSPR) model, a key semi-empirical approach, could predict physicochemical properties based on the molecular structure of a substance. However, accurately predicting vaporization enthalpy and adequately describing the molecular structure of ILs remain significant challenges for this model. In this study, we used the cavity volume and charge density distribution area at specific intervals, derived from the conductor-like screening model for segment activity coefficient (COSMO-SAC) method, as molecular descriptors. Utilizing the developed descriptors, we constructed an improved QSPR model (ΔvapH-ANN) to predict the vaporization enthalpy of ILs across a broad temperature range, employing the back-propagation artificial neural network (BP-ANN) algorithm. The dataset for our model consists of 3150 data points for 148 ILs within a temperature range of 298–631.86 K. Overall, the results show that the proposed ΔvapH-ANN model, which treats ILs as “ion pairs”, can accurately predict the ΔvapH of ILs across various temperatures.
UR  - https://doi.org/10.1016/j.gce.2025.03.003
DO  - 10.1016/j.gce.2025.03.003