scholarly journals Application of PC-SAFT and cubic equations of state for the correlation of solubility of some pharmaceutical and statin drugs in SC-CO2

2013 ◽  
Vol 19 (3) ◽  
pp. 449-460 ◽  
Author(s):  
El Abdallah ◽  
C. Si-Moussa ◽  
S. Hanini ◽  
M. Laidi
Keyword(s):  
Experimental Data ◽  
Equations Of State ◽  
Van Der Waals ◽  
Energy Parameter ◽  
Pure Component ◽  
Binary Interaction ◽  
Statistical Associating Fluid Theory ◽  
Binary Interaction Parameters ◽  
Fluid Theory ◽  
Statin Drugs

In this work, the solubilities of some anti-inflammatory (nabumetone, phenylbutazone and salicylamide) and statin drugs (fluvastatin, atorvastatin, lovastatin, simvastatin and rosuvastatin) were correlated using the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) with one-parameter mixing rule and commonly used cubic equations of state Peng-Robinson (PR) and Soave-Redlich-Kwong (SRK) combining with van-der Waals-1 parameter (VDW1) and van-der Waals-2 parameters (VDW2) mixing rules. The experimental data for studied compounds were taken from literature at temperature and pressure in ranges (308-348 K) and (100-360 bar) respectively. The critical properties required for the correlation with PR and SRK were estimated using Gani and Noonalol contribution group methods whereas, PC-SAFT pure-component parameters; segment number (m), segment diameter (?) and energy parameter (?/k) have been estimated by tihic?s group contribution method for nabumetone. For phenylbutazone and salicylamide those parameters were determined using a linear correlation. For statin drugs, PC-SAFT parameters were fitted to solubility data, and binary interaction parameters (kij and lij) have been obtained by fitting the experimental data. The result was found to be in good agreement with the experimental data and showed that PC-SAFT approach can be used to model solid-SCF equilibrium with better correlation accuracy than cubic equations of state.

Phase Equilibria for CO2-Ethanol Mixtures by Perturbed-Chain Statistical Associating Fluid Theory

2013 ◽  
Vol 411-414 ◽  
pp. 2979-2982
Author(s):  
Song Po Yang ◽  
Hong Mei Wang ◽  
Dong Fu
Keyword(s):  
Phase Equilibria ◽  
Triple Point ◽  
Binary Interaction ◽  
Statistical Associating Fluid Theory ◽  
Influence Of Temperature ◽  
Point Pressure ◽  
Binary Interaction Parameters ◽  
Fluid Theory ◽  
Temperature And Pressure ◽  
Vapor Liquid Equilibria

The perturbed-chain statistical associating fluid theory (PC-SAFT) is used to correlate and predict the phase equilibria and the triple point pressure of CO2 and ethanol binary mixtures. The binary interaction parameters (kij) are regressed by fitting to the experimental data of mixtures. The vapor-liquid equilibria and liquid-liquid equilibria of the mixtures are investigated and the influence of temperature and pressure on the phase equilibria and the triple point pressures is demonstrated. Our results show that the pressure dependent kij can describe the phase equilibria of CO2- ethanol mixtures quantitatively well.

Mixing rules for the back equation of state

1987 ◽  
Vol 52 (1) ◽  
pp. 29-44 ◽  
Author(s):  
Tomáš Boublík ◽  
Benjamin C.-Y. Lu
Keyword(s):  
Experimental Data ◽  
High Pressure ◽  
Equation Of State ◽  
Van Der Waals ◽  
Energy Parameter ◽  
Excess Properties ◽  
Mixing Rules ◽  
Good Prediction ◽  
Mixing Rule ◽  
Simple Molecules

Van der Waals type of mixing rule for the energy parameter us together with the mixing rules introduced previously for parameters αs and Vs0 of the BACK equation were employed in evaluating excess properties of mixing, Henry's law constant and high pressure vapour-liquid equilibria. A comparison with the experimental data reveals that the BACK equation together with the suggested mixing rules could provide good prediction of equilibrium properties of mixtures of relatively simple molecules.

Excess volumes and excess enthalpies of the mixtures tetrachloromethane + cycloalkane and trichloromethane + cycloalkane: Calculation in terms of equations of state of the van der Waals type

1984 ◽  
Vol 49 (11) ◽  
pp. 2446-2457
Author(s):  
Ivan Cibulka ◽  
Robert Holub
Keyword(s):  
Equations Of State ◽  
Van Der Waals ◽  
Pure Component ◽  
Excess Volumes ◽  
Excess Functions ◽  
Excess Enthalpies ◽  
Fluid Approximation ◽  
Flory Theory ◽  
Derivatives Of ◽  
Critical Constants

The excess volumes and excess enthalpies for equimolar compositions and a temperature of 298.15 K for the binary liquid mixture of tetrachloromethane and trichloromethane with cyclopentane, cyclohexane and cyclooctane were calculated in terms of equations of state of the van der Waals type, the Redlich-Kwong equation of state and an equation following from the Flory theory. The pure-component parameters were evaluated in three different ways. The equations of state with pure-component parameters determined from gas-liquid critical constants yielded poor agreement with experiment. The best agreement with experiment was yielded by the Snider-Herrington equation with the pure-component parameters evaluated from molar volumes and thermal pressure coefficients and by the Flory equation. The Frisch equation extended to mixtures by using the van der Waals one-fluid approximation gave a good agreement with experiment in case of mixtures of molecules of approximately the same size. The excess entropies and the values of temperature derivatives of excess functions were as well calculated and compared with available experimental data.

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