Experimental determination of partial solubility parameters in deep eutectic solvents.
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Date
2023
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Universidad de ConcepciĂłn
Abstract
This study compares the solubility predictions of the Flory-Huggins-HSP (FH-HSP) model with those of openCOSMO-RS and PC-SAFT, for evaluating the screening capabilities of the Hansen solubility parameters (HSP) using the relative energy difference (RED) parameter. Two deep eutectic solvents, thymol + L-menthol (TM) and thymol + cyclohexanone (TC), and their precursors were investigated. The three models performed reasonably well in predicting the solubility of thymol and L-menthol in organic solvents but showed significant deviations in predicting solid solubility in cyclohexanone. For solubility predictions in DES compared to available experimental data, the root- mean-square logarithmic deviation (RMSLD) values obtained with FH-HSP, openCOSMO-RS, and PC-SAFTwere 0.86, 0.27, and 0.93, respectively. Using FH-HSP with HSP obtained from an ideal mixing rule of the parameters of pure compounds resulted in a deviation of 1.13. The screening assessment of the studied DES revealed a 70.4% match rate between the RED parameter and lnđŸâ đ, with 6.9% false negatives. Using HSP obtained fromthe ideal mixing rule resulted in similar scores, with a 68.5% match rate and 10.4% false negatives. The results suggest that the HSP theory can aid DES screening processes by identifying promising DES-solute pairs, thus allowing the targeting of more robust methods of computational resources in smaller sets of compounds.
Description
Tesis presentada para optar al grado de MagĂster en Ciencias de la IngenierĂa con menciĂłn en IngenierĂa QuĂmica.