Data solubility and parameters of adjustments (α and β) of phenanthrene in supercritical CO2 employing the modified Redlich–Kwong equation

This article contains data related to the research article entitled “Calculation method for determining Phenanthrene solubility in supercritical CO2 employing Redlich–Kwong modified equation” (Colpas et al., 2018) [1]. The presented data gives information on the physical properties of the solute and the solvent. The experimental solubilities of phenanthrene in equilibrium and those calculated using the modified Redlich–Kwong equation with the inclusion of the adjustment parameters α and β are shown, see Colpas et al. (2018) [1] and “Modified Redlich–Kwong equation of state for supercritical carbon dioxide” (Heidaryan and Jarrahian, 2013) [7]. The mean squared error (MSE) was calculated for the supercritical Phenanthrene–CO2 system at different temperatures above the critical point of the solvent.


a b s t r a c t
This article contains data related to the research article entitled "Calculation method for determining Phenanthrene solubility in supercritical CO 2 employing Redlich-Kwong modified equation" (Colpas et al., 2018) [1]. The presented data gives information on the physical properties of the solute and the solvent. The experimental solubilities of phenanthrene in equilibrium and those calculated using the modified Redlich-Kwong equation with the inclusion of the adjustment parameters α and β are shown, see Colpas et al. (2018) [1] and "Modified Redlich-Kwong equation of state for supercritical carbon dioxide" (Heidaryan and Jarrahian, 2013) [7]. The mean squared error (MSE) was calculated for the supercritical Phenanthrene-CO 2  Value of the data The calculated solubility data are useful for comparisons with those obtained using modified state equations with different adjustment parameters.
The α and β parameters avoid the use of critical conditions of the solute, making relevant the solubility data calculated to apply to systems where the solute is a thermolabile substance.
The average quadratic error (EQA) data indicate that the calculation method applies to other systems of interest for the pharmaceutical, food and chemical industry mainly.

Data
The data presented in this article include the experimental solubility of Phenanthrene (Y) at different temperatures and pressures in carbon dioxide under supercritical conditions [2]. Table 1. The physical properties of the solvent; molecular weight (M), critical pressure (P c ), critical temperature (T c ), acentric factor (ω), Table 2. The properties of the solute; molecular weight (M), A and B (variables in Redlich-Kwong equation of state) and molar volume (V sol ), they were obtained from the literature [3][4][5]. The solubility values calculated using the modified Redlich-Kwong equation of state with adjustable parameters (α and β) are shown in Table 3.

Experimental design, materials and methods
The solubility data are determined by employing the modified Redlich-Kwong equation of state. The modification of the equation was made from the inclusion of adjustable parameters called alpha and beta (α and β), which are relevant because when they are used it is not necessary to know the solute critical conditions. The solubilities values (calculated and experimental) are compared by an objective function which is optimized by applying the non-linear simplex method.

Mathematical details
The basic equation used to calculate the solubility of solids with low vapor pressure in supercritical fluids can be expressed as: where y 2 is the solubility of solids with low vapor pressure in supercritical fluids, the fugacity coefficient, P sat the saturation pressure, V sol is the solid molar volume of the solute, R the universal constant of the gases, T the temperature and P the system pressure. Subscript 2 refers to the solid component. All terms can be obtained experimentally exceptφ V 2 , The Redlich-Kwong equation is used to calculate the fugacity coefficient, the expression for the calculation is as follows: where A and B are the adjustable parameters, a 1 and b 1 are the solute Van der Waals parameters of solute, a 2 and b 2 are the solvent Van der Waals parameters, a and b are the mixture parameters and Z is the compressibility factor, which depend on the solubility. For the fluid phase, a and b were calculated employing Van der Waals mixing rule, it can be observed that solubility is a Z function. To infinite dilution la Eq. (2) can be rewritten as follows: The final equation for the fugacity coefficient at infinite dilution is: where α is the adjustment parameter with respect to the molecular interactions between the solute and the solvent, β the adjustment parameter in relation to the molecular size between the solute and the solvent. Table 2 Physical properties of the solute.  [4,6]; V sol from Refs. [5,6]. Table 1 Experimental data of solubility in equilibrium of Phenanthrene in supercritical CO 2 .  3.5 Â 10 À 7 1 5.737 7.210 6.02 Â 10 À 7 1 6.038 7.939 1.6 Â 10 À 6 1 6.096 8.054 3.5 Â 10 À 6 0.1 5.737 7.210 6.02 Â 10 À 6 0.1 6.038 7.939 1.6 Â 10 À 5 0.1 6.096 8.054 3.5 Â 10 À 5 0.01 5.737 7.210 6.02 Â 10 À 5 0.01 6.038 7.939 1.6 Â 10 À 4 0.01 6.096 8.054 3.5 Â 10 À 4 0.001 5.737 7.210 6.02 Â 10 À 4 0.001 6.038 7.939 1.6 Â 10 À 3 0.001 6.096 8.054 3.5 Â 10 À 3 0.0001 5.737 7.210 6.02 Â 10 À 3 0.0001 6.038 7.939 1.6 Â 10 À 2 0.0001 6.096 8.054 3.5 Â 10 À 2 1.02 Â 10 À 5 5.737 7.210 6.02 Â 10 À 2 1.03 Â 10 À 5 6.038 7.939 1.6 Â 10 À 1 1.09 Â 10 À 5 6 The mean squared error was calculated through the following equation where y i,cal is the solubility calculated from component i, y i,exp the experimental solubility of component i and N p is the data number. The reader can find further details in our previous paper [1], and another manuscript [2].

Acknowledgments
The authors would like to express a deep gratitude to Dr. Antonio Estevez Devits for his contributions and guidance in this research.

Transparency document. Supplementary material
Transparency data associated with this article can be found in the online version at https://doi.org/ 10.1016/j.dib.2018.10.038.