Solubility of methane in octane + ethanol at temperatures from 303.15 K to 333.15 K and pressures up to 12.01 MPa

2012 ◽  
Vol 66 (4) ◽  
Author(s):  
Jun-Qing Cai ◽  
Jin-Zhi Qiao
Keyword(s):  
Experimental Data ◽  
Equation Of State ◽  
Solubility Data ◽  
Mixing Rules ◽  
Average Deviation ◽  
Experimental Solubility Data ◽  
Experimental Solubility

AbstractSolubility of methane in octane + ethanol was measured at temperatures ranging from 303.15 K to 333.15 K and pressures ranging from 2.60 MPa to 12.01 MPa. Experimental data were analyzed using the Soave-Redlich-Kwong equation of state with three types of mixing rules, and the estimated average deviation from the experimental solubility data was less than 3.5 %.

scholarly journals Solubility of Acetophenone in Supercritical Carbon Dioxide

2016 ◽  
Vol 10 (1) ◽  
pp. 18-28 ◽  
Author(s):  
Maria Y. Dwi ◽  
Jessica Julian ◽  
Jindrayani N. Putro ◽  
Adi T. Nugraha ◽  
Yi-Hsu Ju ◽  
...  
Keyword(s):  
Experimental Data ◽  
Carbon Dioxide ◽  
Equation Of State ◽  
Supercritical Carbon Dioxide ◽  
Static Method ◽  
Solubility Data ◽  
Experimental Solubility Data ◽  
Experimental Solubility ◽  
Robinson Equation ◽  
Supercritical Carbon

The solubility data of acetophenone in supercritical carbon dioxide (scCO2) were measured using a static method at several temperatures (313.15, 323.15, 333.15, and 343.15K) and pressures ranging from10 MPa to 28 MPa. The density based models (Chrastil and Del valle– Aguilera models) and the Peng-Robinson equation of state (PR-EOS) with quadratic and Stryjek-Vera combining rules were employed to correlate the experimental data. Good correlations between the calculated and experimental solubility data were obtained. The sum of squared errors (SSE) are 0.38 % and 0.37 % for Chrastil and Del Valle – Aguilera models, respectively; and 9.07 % for Peng-Robinson equation of state with quadratic combining rule and 4.00 % for Peng-Robinson equation of state with Stryjek-Vera combining rule.

scholarly journals The importance of the accuracy of the experimental data for the prediction of solubility

2010 ◽  
Vol 75 (4) ◽  
pp. 483-495 ◽  
Author(s):  
Slavica Eric ◽  
Marko Kalinic ◽  
Aleksandar Popovic ◽  
Halid Makic ◽  
Elvisa Civic ◽  
...  
Keyword(s):  
Experimental Data ◽  
Computational Models ◽  
Linear Regression Analysis ◽  
Heuristic Method ◽  
Parameter Analysis ◽  
Solubility Data ◽  
Data Sets ◽  
Data Set ◽  
Experimental Solubility Data ◽  
Experimental Solubility

Aqueous solubility is an important factor influencing several aspects of the pharmacokinetic profile of a drug. Numerous publications present different methodologies for the development of reliable computational models for the prediction of solubility from structure. The quality of such models can be significantly affected by the accuracy of the employed experimental solubility data. In this work, the importance of the accuracy of the experimental solubility data used for model training was investigated. Three data sets were used as training sets - Data Set 1 containing solubility data collected from various literature sources using a few criteria (n = 319), Data Set 2 created by substituting 28 values from Data set 1 with uniformly determined experimental data from one laboratory (n = 319) and Data Set 3 created by including 56 additional components, for which the solubility was also determined under uniform conditions in the same laboratory, in the Data Set 2 (n = 375). The selection of the most significant descriptors was performed by the heuristic method, using one-parameter and multi-parameter analysis. The correlations between the most significant descriptors and solubility were established using multi-linear regression analysis (MLR) for all three investigated data sets. Notable differences were observed between the equations corresponding to different data sets, suggesting that models updated with new experimental data need to be additionally optimized. It was successfully shown that the inclusion of uniform experimental data consistently leads to an improvement in the correlation coefficients. These findings contribute to an emerging consensus that improving the reliability of solubility prediction requires the inclusion of many diverse compounds for which solubility was measured under standardized conditions in the data set.

scholarly journals Drawing PT-phase envelopes and calculating critical points for multicomponent systems using flash calculations

2020 ◽  
Vol 15 (1) ◽  
pp. 46-54
Author(s):  
L. A. Toro
Keyword(s):  
Experimental Data ◽  
Equation Of State ◽  
Critical Points ◽  
Isopropyl Alcohol ◽  
Equations Of State ◽  
Mixing Rules ◽  
Mixing Rule ◽  
Multicomponent Systems ◽  
Activity Coefficient Model ◽  
Robinson Equation

Objectives. This study aims to draw PT-phase envelopes and calculate the critical points for multicomponent systems using flash calculations.Methods. Flash calculations with an equation of state and a mixing rule were used to construct phase envelopes for multicomponent systems. In general, the methodology uses the Soave–RedlichKwong equation of state and Van der Waals mixing rules; and the Peng–Robinson equation of state with Wong–Sandler mixing rules and the non-random two-liquid activity coefficient model.Results. The method was applied to the following mixtures: ethane (1)–butane (2) (four different compositions); ethane (1)–propane (2) (four different compositions); butane (1)–carbon dioxide (2) (three different compositions); C2C3C4C5C6 (one composition); isobutane–methanol–methyl tertbutyl ether–1-butene (one composition); and propylene–water–isopropyl alcohol–diisopropyl ether (one composition).Conclusions. Our results agreed to a large extent with the experimental data available in the literature. For mixtures that contained CO2 , the best results were obtained using the PengRobinson equation of state and the Wong–Sandler mixing rules. Our methodology, based on flash calculations, equations of state, and mixing rules, may be viewed as a shortcut procedure for drawing phase envelopes and estimating critical points of multicomponent systems.

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.

scholarly journals Prediction Of Solubility Of Solid N-Paraffins In Supercritical Fluids Using Modified Redlich-Kwong Equation Of State

REAKTOR ◽  
2017 ◽  
Vol 8 (1) ◽  
pp. 1
Author(s):  
Ratnawati Ratnawati
Keyword(s):  
Experimental Data ◽  
Equation Of State ◽  
Supercritical Fluids ◽  
Equations Of State ◽  
Adjustable Parameter ◽  
The Other ◽  
Average Deviation ◽  
Data Points ◽  
Better Than

Three equation of state are used to predict solubilities of solid n-pafaffins in supercritical fluids. The equations are the Redlich-Kwong, the Soave-Redlich-Kwong, and equation proposed by Hartono et.al. (2003; 2004). Both the last two equations were formed by modificating the Redlich-Kwong equqtion of state. With the binary interactions parameter, kif , equals zero, the equations proposed by Hartono et.al. is better than both the Redlich-Kwong and the Soave-Redlich-Kwong equations of state are. Upon optimization with kif as the adjustable parameter, the equation of state proposed by Hartono et.al. is closer to the experimental data than the other equqtions are. For 142 data points of 12 systems the equation proposed by Hartono et. Al. gives the average deviation of 36.6%, while the Redlich-Kwong and the Soave-Redlich-Kwong give 66.7% and 65.8%, respectively.Keywords : equation of state, solubility, supercritical

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