New models for correlating and predicting the solubility of some compounds in supercritical CO2

Wang, Wei; Gui, Xiahui; Liu, Yang

doi:10.1016/j.fluid.2016.09.028

Cited by 17 publications

(3 citation statements)

References 75 publications

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“…The reason is that the parameters of these models are only fitted for each solute and cannot be correlated in a generalized form. This resulted in a lack of ability to predict the unknown mixture solubility data (Wang et al 2016). The value of k for Chrastil and its modifications model (dVA) are almost equal.…”

Section: Correlation Of Sin and Iso Solubilitymentioning

confidence: 99%

Solubility of sinensetin and isosinensetin from Cat’s Whiskers (Orthosiphon stamineus) leaves in ethanol-assisted supercritical carbon dioxide extraction: experimental and modeling

et al. 2021

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In the current study, the solubility of potent bioactive compounds from cat's whiskers (Orthosiphon stamineus), viz. sinensetin (SIN) and isosinensetin (ISO), is measured in ethanol-assisted supercritical carbon dioxide (SC-CO 2 ). Experiments were conducted at temperature and pressure of 40-80 °C and 10-30 MPa, respectively. Three semi-empirical models of Chrastil, del Valle-Aguilera, and Gonzalez were used to correlate the compounds' solubility in SC-CO 2 + ethanol. The highest solubility of SIN and ISO was obtained at 3.945 and 2.323 mg/L, respectively, at 10 MPa and 80 °C. The solubility data revealed the direct effect of temperature, while the pressure has a dual effect of both increasing and decreasing the compounds' solubility. This study revealed the influence of solute's melting point, dipole moment and molecular structure on its solubility in SC-CO 2 + ethanol system. Therefore, SIN has higher solubility in SC-CO 2 + ethanol system due to its lower melting and dipole moment compared to its isomer, ISO. In addition, the solubility of the SIN and ISO data was satisfactorily correlated with all semi-empirical models, with less than 4.0% of the AARD%. The enthalpy of vaporization and solvation for SIN and ISO in SC-CO 2 extraction were determined.

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Section: Correlation Of Sin and Iso Solubilitymentioning

confidence: 99%

Solubility of sinensetin and isosinensetin from Cat’s Whiskers (Orthosiphon stamineus) leaves in ethanol-assisted supercritical carbon dioxide extraction: experimental and modeling

et al. 2021

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“…Thus, empirical or semiempirical density-based models are most widely employed for solubility correlations . Different empirical and semiempirical equations have been reported in the literature to correlate the solubility of solid solutes in supercritical phase. − Solubility data of various kinds of pharmaceutical compounds in SCFs were measured, and the solubility predictions are carried out using different models. − In the present work, the following models are used to correlate the solubility of PPA in SCCO 2 medium and in the presence of a cosolvent.…”

Section: Models For Solubility Correlationsmentioning

confidence: 99%

Solubility of Phenylphosphinic Acid in Supercritical Carbon Dioxide and the Influence of Methanol on the Solubility Behavior

2019

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The solubility of phenylphosphinic acid (PPA) was measured for the first time in supercritical carbon dioxide (SCCO2) at 313, 323, and 333 K with pressure ranging from 10–20 MPa using a dynamic flow technique. The solubility of PPA in neat SCCO2 ranged from 0.1 × 10–5 to 18 × 10–5 mol/mol. The influence of cosolvent, methanol, on solubility behavior was studied by measuring the solubility of PPA in SCCO2 + methanol medium (1 and 4 mol % methanol) at 313 and 323 K with pressure varying from 10–20 MPa. The highest solubility of PPA in the SCCO2 + methanol mixture is 29.4 × 10–4 mol/mol at 313 K and 20 MPa with a methanol composition of 4 mol %. The solubilities in neat SCCO2 were correlated using different semiempirical equations (Mendez–Teja, Chrastil, and Bartle) with an average deviation of <10%. The solubility in the presence of methanol was correlated with four semiempirical/empirical models (modified Chrastil, modified Mendez–Teja, Garlapati model, and Jouyban equation); among these models, Jouyban model resulted in better correlation with an average deviation of 5%.

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“…Other commercial and research applications of SCF include extraction of petroleum residuals − and natural products , as well as the removal of radioactive and heavy metals from contaminated solid matrixes. − Over the past several decades, a large amount of measurements of solid-supercritical fluid equilibria have been reported. − It is essential to develop a model for proper calculation of solid–fluid equilibria in order to obtain accurate equilibrium solubility data, information that is important for the design of processes and selection of operating conditions. For calculation of the solubility of solids in SCF several models have been proposed. − These models mainly follow approaches based on equation of state (EOS) models, expanded liquid models, theory of dilute solutions, or models based on the density of the fluid. For process design calculations, SCF-solid equilibria are almost exclusively evaluated with EOS based models because of their simplicity, flexibility, and capacity to reproduce the temperature and pressure dependence of the density and density dependent properties, such as solubility.…”

Section: Introductionmentioning

confidence: 99%

Peng–Robinson Equation of State Model for Polycyclic Aromatic Hydrocarbons and Long-Chain Hydrocarbons Solubilities in Supercritical Fluids. Correlations Based on Solute Molecular Properties

Peck-Schrage

Bazúa‐Rueda

2018

J. Chem. Eng. Data

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The Peng−Robinson equation of state (EOS) with the classical van der Waals quadratic mixing rules is used in this study to calculate the solid solubilities of polycyclic aromatic and long chained hydrocarbons in supercritical carbon dioxide, ethane, and ethylene. The effect of the binary interaction parameters k ij (for parameter a) and l ij (for parameter b) in the van der Waals mixing rules, on the pressure dependence of the solute solubility in the supercritical fluid is examined. The addition of a third parameter, λ 2 , that modifies the pure component covolume parameter b of the solute, significantly enhanced the ability of the EOS to fit the experimental data. Reasonable optimally fitted binary interaction parameters k ij and l ij and pure component parameter λ 2 were obtained. The EOS parameters were correlated with molecular properties and can be used as estimates for predicting solubilities when experimental data is missing. A phase stability test is proposed to guarantee that the stable root is always chosen in each case, when the solubility problem presents multiple solutions.

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New models for correlating and predicting the solubility of some compounds in supercritical CO2

Cited by 17 publications

References 75 publications

Solubility of sinensetin and isosinensetin from Cat’s Whiskers (Orthosiphon stamineus) leaves in ethanol-assisted supercritical carbon dioxide extraction: experimental and modeling

Solubility of sinensetin and isosinensetin from Cat’s Whiskers (Orthosiphon stamineus) leaves in ethanol-assisted supercritical carbon dioxide extraction: experimental and modeling

Solubility of Phenylphosphinic Acid in Supercritical Carbon Dioxide and the Influence of Methanol on the Solubility Behavior

Peng–Robinson Equation of State Model for Polycyclic Aromatic Hydrocarbons and Long-Chain Hydrocarbons Solubilities in Supercritical Fluids. Correlations Based on Solute Molecular Properties

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