Global atomic and group contribution models for prediction of the thermal conductivities of deep eutectic solvents

Abstract

Deep Eutectic Solvents (DESs) are often categorized as novel green solvents. Knowledge of the thermal conductivity of a solvent in an industrial process is vital for the optimization of energy utilization. Considering the vast number of DESs introduced to date, it is practically impossible to measure all their thermal conductivities. Thus, it is vital to have predictive models that can predict the thermal conductivities of various DESs, and at different temperatures. For this purpose, a large data bank was collected, including 338 data points from 56 DESs of various natures. The data were used to develop a group contribution (GC) model and an atomic contribution (AC) model to predict the thermal conductivities of DESs. The calculated AARD% values of 7.62 % and 9.52 % for the proposed GC and AC models, respectively, indicated reliable performance and promising predictions for both models. The models were also compared to well-known literature models. © 2025 Elsevier B.V.