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Estimation of the solubility in supercritical CO2 of α- and δ-tocopherol using Chrastil’ model
The Journal of Supercritical Fluids ( IF 3.9 ) Pub Date : 2019-11-26 , DOI: 10.1016/j.supflu.2019.104688
José M. del Valle , Andrea G. Reveco-Chilla , Loreto M. Valenzuela , Juan C. de la Fuente

This work proposes a correlation methodology for solubilities (wi) of α-tocopherol and δ-tocopherol in supercritical CO2, and reports new experimental data at (40, 50, 60) ºC and (9.8–33.6) MPa. The methodology is based on the Gibbs-Duhem test to assess thermodynamic consistency of isothermal solubilities, represented using the Peng-Robinson EoS + Wong-Sandler mixing rule. Chrastil’s model was best-fitted after discarding low-solubility outlier (non-represented by the EoS), high-solubility (>100 g/m3 solute/CO2, CO2 density modified by the solute), and thermodynamically inconsistent data. Additionally, the mean error of log(wi) (with thresholds for data reported of ±0.21 for α-tocopherol, and ±0.27 for δ-tocopherol) and the average bias were computed to discard questionable data sources. α-Tocopherol solubility was 3-to-4 times lower than δ-tocopherol’s at equivalent system conditions. Their solubilities exhibited less dependency on system temperature and CO2 density than reported in literature, possibly due to experimental difficulties in handling comparably high-solubility solutes (>0.5 × 10−3 mol/mol).



中文翻译:

用Chrastil模型估算α-和δ-生育酚在超临界CO 2中的溶解度

这项工作为α-生育酚和δ-生育酚在超临界CO 2中的溶解度(w i)提出了一种相关方法,并报道了在(40,50,60)ºC和(9.8–33.6)MPa下的新实验数据。该方法基于Gibbs-Duhem检验来评估等温溶解度的热力学一致性,使用Peng-Robinson EoS + Wong-Sandler混合法则表示。在丢弃低溶解度离群值(未由EoS表示),高溶解度(> 100 g / m 3溶质/ CO 2,由溶质改性的CO 2密度)和热力学不一致的数据之后,Chrastil的模型最适合。另外,log(w i的平均误差)(对于α-生育酚报告的数据阈值为±0.21,对于δ-生育酚的报告阈值为±0.27)和平均偏差被计算以丢弃可疑数据源。在等效系统条件下,α-生育酚的溶解度比δ-生育酚的溶解度低3-4倍。与文献报道相比,它们的溶解度对系统温度和CO 2密度的依赖性较小,这可能是由于在处理相对较高的溶解性溶质(> 0.5×10 -3 mol / mol)方面存在实验困难。

更新日期:2019-11-26
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