1-n-hexyl-3-methylimidazolium tetrachloroaluminate | 439277-15-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-n-hexyl-3-methylimidazolium tetrachloroaluminate
• 英文别名: 1-hexyl-3-methylimidazolium chloroaluminate；1-Hexyl-3-methylimidazol-3-ium;tetrachloroalumanuide；1-hexyl-3-methylimidazol-3-ium;tetrachloroalumanuide
• CAS: 439277-15-3
• 化学式: AlCl₄*C₁₀H₁₉N₂
• 分子量: 336.068
• InChiKey: URXHBLGJMKHKAD-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  4.27
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  8.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  三氯化铝 、 1-己基-3-甲基咪唑氯化物 以 neat (no solvent) 为溶剂， 生成 1-n-hexyl-3-methylimidazolium tetrachloroaluminate
  参考文献：
  名称：

  Estimation of Physicochemical Properties of Ionic Liquids 1-Alkyl-3-methylimidazolium Chloroaluminate

  摘要：

  The density and surface tension of ionic liquids [C(2)mim][AlCl4] (1-ethlyl-3-methyl imidazolium chloroaluminate) and [C(6)mim][AlCl4] (1-hexyl-3-methylimidazolium chloroaluminate) were measured in the temperature range from 283.15 to 338.15 +/- 0.05 K. In terms of these experimental results, the estimation of physicochemical properties of 1-alkyl-3-methylimidazolium chloroaluminate ([C(n)mim][AlCl4], n = 1-6) was carried out. With the use of the parachor, the values of surface tension of the ILs were predicted. In terms of Glasser's theory, the standard molar entropy, lattice energy, and surface properties of the ILs were estimated. With the use of Kabo's method and Rebelo's method, the molar enthalpy of vaporization of the ILs, Delta H-g(1)m(0), was predicted. According to the interstice model, the values of the thermal expansion coefficient of the ILs were also estimated. Since the magnitude order of the thermal expansion coefficient estimated by the model is in good agreement with that measured experimentally, this result means that the interstice model is reasonable.

  DOI：

  10.1021/jp711767z