Ionic liquids (ILs) can be used as
capturing acidic gases that
damage the environment. By establishing a quantitative structure–property
relationship (QSPR) model of the IL structure, temperature, pressure,
and H2S solubility, it can be used to screen ILs with excellent
properties. In this study, molecular descriptors (MD), molecular identifiers
(MI), and combinations of MD and MI (MD_MI) are used to represent
the structure of ILs, combining pressure and temperature as the input
of the model; the QSPR model is built by coupling the two models of
the deep neural network (DNN) and random forest (RF). We find that
the model constructed by using MI to represent ILs and DNN has the
best performance. The Shapley additive explanation (SHAP) method is
used to analyze features to obtain the most valuable molecular structure
information for prediction. The results show that the contribution
degree and direction of different MD and MI in the prediction of H2S solubility are different and correctly identify the impact
of environmental factors (temperature and pressure). Finally, the
electrostatic potential (ESP) between H2S and ILs was calculated
to study the influence of different carbon chain lengths on the solubility
of H2S.