α-cyclodextrin-Methyl Orange complex | 64887-49-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: α-cyclodextrin-Methyl Orange complex
• CAS: 64887-49-6
• 化学式: C₁₄H₁₄N₃O₃S*C₃₆H₆₀O₃₀*Na
• 分子量: 1300.19
• InChiKey: JBAXHDJEIRRPQP-RUDABQCWSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -12.98
• 重原子数：
  88.0
• 可旋转键数：
  10.0
• 环数：
  24.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  560.06
• 氢给体数：
  18.0
• 氢受体数：
  36.0

反应信息

• 作为反应物：
  描述：

  α-cyclodextrin-Methyl Orange complex 以 水 、 异丙醇 为溶剂， 生成 methyl orange 、 α-环糊精
  参考文献：
  名称：

  Solvent effects on chemical processes. 2. Binding constants of methyl orange with .alpha.-cyclodextrin in binary aqueous-organic solvents

  摘要：

  The standard free energy change for complex formation is written as a sum of effects arising from solvent-solvent interactions (the general medium effect), solvent-solute interactions (the solvation effect), and solute-solute interactions (the intersolute effect). The general medium effect is given by g-DELTA-A (gamma-gamma(o)), where g is a curvature correction factor to the solvent surface tension gamma, DELTA-A is the change in surface area as the two solvent cavities containing the substrate (Methyl Orange) and ligand (alpha-cyclodextrin) collapse into a single cavity containing the complex, and gamma(o) is the value of surface tension at which there is no net solvophobic interaction; gamma is defined to be the value appropriate to the equilibrium mean solvation shell composition. The solvation effect is modeled by equilibrium stoichiometric formation of solvated species. All data are related to the fully aqueous system to give delta(M)DELTA-G-degrees, the solvent effect on the free energy change, as an explicit function of solvent composition. Complex stability data (obtained spectrophotometrically) on seven aqueous-organic cosolvent systems were fitted to this relationship to obtain estimates of g-DELTA-A and K1, the solvation exchange constant.

  DOI：

  10.1021/jo00032a036
• 作为产物：
  描述：

  methyl orange 、 α-环糊精 以 水 、 乙二醇 为溶剂， 生成 α-cyclodextrin-Methyl Orange complex
  参考文献：
  名称：

  Solvent effects on chemical processes. 2. Binding constants of methyl orange with .alpha.-cyclodextrin in binary aqueous-organic solvents

  摘要：

  The standard free energy change for complex formation is written as a sum of effects arising from solvent-solvent interactions (the general medium effect), solvent-solute interactions (the solvation effect), and solute-solute interactions (the intersolute effect). The general medium effect is given by g-DELTA-A (gamma-gamma(o)), where g is a curvature correction factor to the solvent surface tension gamma, DELTA-A is the change in surface area as the two solvent cavities containing the substrate (Methyl Orange) and ligand (alpha-cyclodextrin) collapse into a single cavity containing the complex, and gamma(o) is the value of surface tension at which there is no net solvophobic interaction; gamma is defined to be the value appropriate to the equilibrium mean solvation shell composition. The solvation effect is modeled by equilibrium stoichiometric formation of solvated species. All data are related to the fully aqueous system to give delta(M)DELTA-G-degrees, the solvent effect on the free energy change, as an explicit function of solvent composition. Complex stability data (obtained spectrophotometrically) on seven aqueous-organic cosolvent systems were fitted to this relationship to obtain estimates of g-DELTA-A and K1, the solvation exchange constant.

  DOI：

  10.1021/jo00032a036