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Effect of Co-solvent on the Solubility of Ginger Bioactive Compounds in Water Using COSMO-RS Calculations

机译:COSMO-RS计算共溶剂对姜生物活性化合物在水中溶解度的影响

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The effects of co-solvent to the solubility of ginger bioactive compounds, 6-gingerol, 6-shogaol, 8-gingerol and 10-gingerol in hot water were calculated using the conductor-like screening model for real solvent (COSMO-RS). In this work, ethanol was used as the co-solvent. The σ-profiles of the molecules were calculated using Gaussian software and the solubility were calculated using the COSMO-RS method. The solubility of these ginger bioactive compounds were calculated at 50 to 150°C. The amounts of ethanol used were 0 mol (binary system), 0.005, 0.010 and 0.015 mol. The results show that when the concentration (mole fraction of ethanol) of co-solvent increases, the solubility of ginger bioactive compounds increase. While the temperature increases, the concentration (mole fraction of ethanol) of co-solvent decreases.
机译:使用诸如真实溶剂(COSMO-RS)的导体筛选模型计算姜生物活性化合物,6-姜醇,6-脱胶,8-姜醇和10-姜醇的溶解度的效果。 在这项工作中,使用乙醇作为共溶剂。 使用高斯软件计算分子的σ分布,并使用COSMO-RS法计算溶解度。 将这些姜生物活性化合物的溶解度在50至150℃下计算。 所用乙醇的量为0摩尔(二元体系),0.005,0.010和0.015摩尔。 结果表明,当共溶剂的浓度(乙醇摩尔分数)增加时,姜生物活性化合物的溶解度增加。 虽然温度升高,但共溶剂的浓度(乙醇的摩尔级分)降低。

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