Prediction of deep eutectic solvents densities at different temperatures (original) (raw)
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Deep eutectic solvents (DES) are often regarded as greener sustainable alternative solvents and are currently employed in many industrial applications on a large scale. Bearing in mind the industrial importance of DES—and because the vast majority of DES has yet to be synthesized—the development of cheminformatic models and tools efficiently profiling their density becomes essential. In this work, after rigorous validation, quantitative structure-property relationship (QSPR) models were proposed for use in estimating the density of a wide variety of DES. These models were based on a modelling dataset previously employed for constructing thermodynamic models for the same endpoint. The best QSPR models were robust and sound, performing well on an external validation set (set up with recently reported experimental density data of DES). Furthermore, the results revealed structural features that could play crucial roles in ruling DES density. Then, intelligent consensus prediction was em...
Deep Eutectic Solvents: A Review of Fundamentals and Applications
Chemical Reviews, 2021
Deep eutectic solvents (DESs) are an emerging class of mixtures characterized by significant depressions in melting points compared to those of the neat constituent components. These materials are promising for applications as inexpensive "designer" solvents exhibiting a host of tunable physicochemical properties. A detailed review of the current literature reveals the lack of predictive understanding of the microscopic mechanisms that govern the structure−property relationships in this class of solvents. Complex hydrogen bonding is postulated as the root cause of their melting point depressions and physicochemical properties; to understand these hydrogen bonded networks, it is imperative to study these systems as dynamic entities using both simulations and experiments. This review emphasizes recent research efforts in order to elucidate the next steps needed to develop a fundamental framework needed for a deeper understanding of DESs. It covers recent developments in DES research, frames outstanding scientific questions, and identifies promising research thrusts aligned with the advancement of the field toward predictive models and fundamental understanding of these solvents. CONTENTS
THERMAL STABILITY OF SELECTEDDEEP EUTECTIC SOLVENTS
In this study, a new type of " green solvents " named deep eutectic solvents (DESs) has been synthesized combining hydrogen bond acceptors (HBAs) and hydrogen bond donors (HBDs). Choline chloride (ChCl) was chosen as typical HBA, and lactic acid, tartaric acid, citric acid and oxalic acid were chosen as HBDs. The thermal stability of deep eutectic solvents is an important parameter for their application and limits the maximum operation temperature. The thermal stability of DESs such as lactic, tartaric, citric and oxalic acid with choline chloride showed wide range of application (134.8 – 197.8°C). All DESs were observed in temperature range 25 – 400°C.
Investigation of improved applications of deep eutectic solvents in various fields
2021
In the pharmaceutical arena, the most significant issue is green technology. This is due to the fact that, it decreases the cost of drugs, reducing the environmental influence of the arena and improving the human health and safety. Deep eutectic solvents (DES), a novel kind of green solvent, have some focused attributes such as, low vapor pressure, high thermal stability, low cost, biodegradability, and high viscosity. Green solvent metrics with attention to functionality and environmental, safety, and health influences from a progression and life cycle view are likewise addressed and practical to common and unique solvents.As a developing research field, DESs have previously received important research consideration from chemistry scientists.