Prediction of the Solubilities of Water in Hydrocarbons with COSMO-RS and Interpretation of the Solubility Characteristics

Chang, Hehua; Zhong, Fan; Cao, Rui; Liu, Yansheng; Wang, Min; Pu, Xinyun

doi:10.1007/s10953-020-00966-4

Cited by 4 publications

(4 citation statements)

References 31 publications

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“…The gap between Soxhlet and Randall lipid extraction yield for highly moisturized samples might be explained by the additional cooking step used in the Randall extraction. The boiling enhances not only the lipid but also the water solubility 33 . Furthermore boiling creates local sheer stress due to the formation and cavitation of bubbles as well as an enhanced mass transfer.…”

Section: Resultsmentioning

confidence: 99%

“…This might be due to the smaller solvent‐to‐feed ratio of 180 in comparison to ca 350 for Randall and 578 for Soxhlet (see supporting information). Besides this, Soxhlet and Randall extractions employ hexane as a solvent which has different solvation properties from carbon dioxide, for example density, dielectric constant, dynamic viscosity, polarity and physical state, contributing to the differences observed for the extraction yield 33‐35 . Nevertheless, scCO 2 does offer a nontoxic and ready‐to‐consume product, absence of environmental contamination and easy downstream processing, which might compensate for the lower yield 26,28,29 …”

Section: Resultsmentioning

confidence: 99%

“…The boiling enhances not only the lipid but also the water solubility. 33 Furthermore boiling creates local sheer stress due to the formation and cavitation of bubbles as well as an enhanced mass transfer. However, the highest lipid yield still corresponds to the Soxhlet extraction (SK-RH20, 3.6%).…”

Section: Extraction Methodsmentioning

confidence: 99%

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Lipid extraction of high‐moisture sour cherry (Prunus cerasus L.) stones by supercritical carbon dioxide

Kniepkamp,

Errico,

et al. 2024

J of Chemical Tech & Biotech

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BACKGROUNDSour cherry (Prunus cerasus L.) stones are the major byproduct of the cherry industry and the efficient management of this biowaste can lead to achieving the food processing sustainability aimed at by the modern food industry. Despite its significant content of lipids, the valorization of cherry stone waste as feedstock for lipid extraction appears to be limited due to the high moisture content. This study explores the primary factors that affect the yield of lipid extraction using Soxhlet, Randall and supercritical carbon dioxide (scCO2) extraction methods, with a particular emphasis on yield optimization for green extraction technologies (scCO2).RESULTSThe investigation revealed an increased lipid extraction yield for scCO2 from 7.4 for dry crushed stones to 20.6 g per 100 g dry weight when the cherry kernels are separated. The high initial moisture content affected all three extraction methods, but mostly impacted the scCO2 extraction, resulting in the co‐extraction of an aqueous phase. Lipid and aqueous yield could be manipulated by time, temperature and pressure. However, no observable influence on the composition of fatty acid methyl esters was detected.CONCLUSIONNumerous approaches are shown to enhance the lipid yield from cherry stone waste, depending on the desired outcome. When dealing with wet samples, Randall extraction proves to be the most effective method. On the other hand, scCO2 extraction presents distinct advantages, such as the extraction of food‐grade lipids and the co‐extraction of a unique aqueous phase, which comes at the expense of a reduced lipid yield. © 2024 The Authors. Journal of Chemical Technology and Biotechnology published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry (SCI).

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Lipid extraction of high‐moisture sour cherry (Prunus cerasus L.) stones by supercritical carbon dioxide

Kniepkamp,

Errico,

et al. 2024

J of Chemical Tech & Biotech

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“…Dupeux et al [80] reported an RMSE of 0.18 log units for a set containing liquid and solid solutes; the higher accuracy may be partly due to the improved method parametrization. COSMO-RS predicted the solubility trends of water in various hydrocarbons quite well; the relative bias of the predicted mole fractions was within 29% [83]. For many studied compounds, we do not know with certainty whether they are liquid or solid at room temperature.…”

Section: Accuracy Of the Computed Values And Applied Correctionsmentioning

confidence: 89%

Theoretical Study on Fluorinated Derivatives of Sulfolane, Cyclopentanone, and Gamma-Butyrolactone

Tshepelevitsh,

Kütt,

Leito

2023

Molecules

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In this paper, fluorinated compounds based on sulfolane, cyclopentanone, and gamma-butyrolactone are studied computationally, focusing on their applicability in electrochemical devices and acid–base-related studies. Candidates for solvents with (1) high polarity, (2) good electrochemical stability, and (3) low basicity were searched for. Some of the compounds are studied here for the first time. Electrochemical stabilities, dielectric constants, boiling points, basicities, and lipophilicities were estimated using DFT and COSMO-RS methods with empirical corrections. The effect of fluorination on these properties as well as the bond parameters was studied. The possible synthesis routes of the proposed compounds are outlined. Some molecules display a combination of estimated properties favorable for a solvent, although none of the studied compounds are expected to surpass acetonitrile and propylene carbonate by the width of the electrochemical stability window.

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Machine learning screening tools for the prediction of extraction yields of pharmaceutical compounds from wastewaters

Casas,

Rodríguez-Llorente,

Rodríguez-Llorente

et al. 2024

Journal of Water Process Engineering

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Prediction of the Solubilities of Water in Hydrocarbons with COSMO-RS and Interpretation of the Solubility Characteristics

Cited by 4 publications

References 31 publications

Lipid extraction of high‐moisture sour cherry (Prunus cerasus L.) stones by supercritical carbon dioxide

Lipid extraction of high‐moisture sour cherry (Prunus cerasus L.) stones by supercritical carbon dioxide

Theoretical Study on Fluorinated Derivatives of Sulfolane, Cyclopentanone, and Gamma-Butyrolactone

Machine learning screening tools for the prediction of extraction yields of pharmaceutical compounds from wastewaters

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