3-methyl-1-propyl-1H-imidazol-3-ium propionate | 1374313-75-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methyl-1-propyl-1H-imidazol-3-ium propionate
• CAS: 1374313-75-3
• 化学式: C₃H₅O₂*C₇H₁₃N₂
• 分子量: 198.265
• InChiKey: VPMVEUYBDAHAFY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.13
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  48.94
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  溴化1-丙基-3-甲基咪唑 在 activated anion-exchange resin 作用下， 反应 48.0h， 生成 3-methyl-1-propyl-1H-imidazol-3-ium propionate
  参考文献：
  名称：

  Ionic Parachor and Its Application II. Ionic Liquid Homologues of 1-Alkyl-3-methylimidazolium Propionate {[C_nmim][Pro] (n = 2–6)}

  摘要：

  Five propionic acid ionic liquids (PrAILs) [C(n)mim][Pro] (n = 2-6) (1-alkyl-3-methylimidazolium propionate) have been prepared by the neutralization method and characterized by H-1 NMR spectroscopy and differential scanning calorimetry (DSC). Their density, rho, surface tension, gamma, and refractive index, n(D), were measured at (298.15 +/- 0.05) K, and the experimental values of parachor for the PrAILs were calculated. Using the parachor values of [C(n)mim](+) obtained by Guan et al., the anionic parachor values of [C(n)mim][Pro] (n = 2-6), [C(2)mim][RBF3] (R = N-CnH2n+1 (n = 1 - 5)), [C(n)mim][Gly] (n = 2-6), and [C(n)mim][PF3(CF2CF3)(3)] (n = 1-6) were determined. Then, the parachor, surface tension, and refractive index of the ILs investigated in this work were estimated. The estimated values correlate quite well with the corresponding experimental values.

  DOI：

  10.1021/jp301985g