Solvation of para-hydroxybenzoic acid and its esters (methylparaben, propylparaben) in supercritical carbon dioxide. Computer simulation

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• 作者：Darya L. Gurina ; Marina L. Antipova ; Ekaterina G. Odintsova ; Valentina E. Petrenko ; ^{vep@isc-ras.ru}
• 关键词：Para-hydroxybenzoic acid ; Methylparaben ; Propylparaben ; Supercritical carbon dioxide ; Polar cosolvent ; Molecular dynamics ; Solvated complex ; Hydrogen bond
• 刊名：The Journal of Supercritical Fluids
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：120
• 期：part_P1
• 页码：59-64
• 全文大小：1593 K
• 卷排序：120

文摘

Simulation of p-hydroxybenzoic acid and its esters in SC CO2 was carried out. Solvation occurs via formation of stable hydrogen bonds (HBs) solute–cosolvent. Para-hydroxybenzoic acid forms the HBs via carboxyl and hydroxyl hydrogens. Parabens have a high probability of hydrogen bonding via carbonyl oxygen. Protic cosolvents may be used to enhance effectively parabens solubility in SC CO2.