Solid-liquid equilibrium solubility, thermodynamic properties, solvent effect and molecular simulation of (R)-(−)-phenylephrine hydrochloride in ten pure solvents ranged from 278.15 K to 323.15 K. (May 2020)

• Record Type: Journal Article
• Authors: Wan, Yameng; Zhao, Rui; Zhang, Pengshuai; He, Haixia; Sha, Jiao; Li, Tao; Ren, Baozeng
• Is Part Of: Journal of chemical thermodynamics. Volume 144(2020)
• Publication Date: 2020-05
• Subjects: (R)-(−)-phenylephrine hydrochloride -- Kamlet-Taft parameters, interaction energy -- Molecular simulation -- Thermodynamic properties; Thermodynamics -- Periodicals; Thermochemistry -- Periodicals; Thermodynamique -- Périodiques; Thermochimie -- Périodiques; Thermochemistry; Thermodynamics; Periodicals; 541.369
• DOI: 10.1016/j.jct.2019.105959
• Languages: English
• ISSNs: 0021-9614

Abstract

Highlights: Solubility of R -PEHC in ten solvents was determined by laser monitoring technique. Molecular simulation was applied to explain the solubility behavior. KAT-LSER model was applied to analyze the solvent effect on R -PEHC solubility. Solubility was correlated by Margules, Wilson, NRTL, NRTL-SAC and Uniquac model. Thermodynamic properties of solutions were calculated by van't Hoff equation. Abstract: Solubility of ( R )-(-)-phenylephrine hydrochloride ( R -PEHC) in ten pure solvents including methanol (MtOH), ethanol (EtOH), n -propanol (NPrOH), iso-propanol (IPrOH), 2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, 2-butoxyethanol, N-methyl pyrrolidone (NMP) and N, N-dimethylformamide (DMF) was determined by using a laser monitoring technique in the range of 278.15 K to 323.15 K under 0.1 MPa. Solubility of R -PEHC increases with the increment of temperature. The solvent effect on R -PEHC solubility was investigated by the linear solvation energy relationships concept (Kamlet-Taft parameters). The interaction energy ( Einter ) between R -PEHC and selected solvents was calculated by molecular simulation to explain the solubility behavior. Experimental solubility was correlated by five activity coefficient models including the Two-Suffix Margules model, Wilson model, NRTL model, NRTL-SAC model and uniquac model. Five models can fit experimental solubility values well. Furthermore, thermodynamic properties of solutions of R -PEHC in selected solvents were investigated by the van't Hoff equation.