2,2,3,3,4,4,4-heptafluoro-1-butanol-d | 142188-54-3

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代醇
• 英文名称: 2,2,3,3,4,4,4-heptafluoro-1-butanol-d
• CAS: 142188-54-3
• 化学式: C₄H₃F₇O
• 分子量: 201.048
• InChiKey: WXJFKAZDSQLPBX-UQBWLURTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.81
• 重原子数：
  12.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  2,2,3,3,4,4,4-七氟-1-丁醇 在 重水 作用下， 反应 72.0h， 生成 2,2,3,3,4,4,4-heptafluoro-1-butanol-d
  参考文献：
  名称：

  Fourier transform infrared spectroscopy of molecular interactions of heptafluoro-1-butanol or 1-butanol in supercritical carbon dioxide and supercritical ethane

  摘要：

  Fourier transform infrared (FT-IR) spectroscopy was used to measure the degree of intermolecular hydrogen bonding for 2,2,3,3,4,4,4-heptafluoro-1-butanol-d and 1-butanol-d in supercritical carbon dioxide and supercritical ethane solvents. Supercritical binary solutions containing up to 0.10 mol fraction alcohol were examined under conditions ranging from 200 to 400 bar at 40-degrees-C. In these fluids, an equilibrium appears to be established between the free non-hydrogen-bonded monomer and various hydrogen-bonded species. Aggregation numbers of these alcohols in carbon dioxide were in the range of 3.9-4.4 molecules per aggregate. The aggregate size in CO2 was, within experimental error, the same as found for supercritical ethane. Solute-solvent interactions were described using a semiempirical dielectric continuum model (Kirkwood-Bauer-Magat). The spectral evolution of a particular vibrational mode provided molecular level detail on the transition from a gas- to liquidlike solvation environment as the density of the supercritical fluid solvent was increased. The high solubility of the fluorinated alcohol in low dielectric constant fluids such as CO2 is primarily attributed to the weaker hydrogen-bonding energies of the fluorinated alcohol relative to those of the protonated alcohols. The contribution of fluorine repulsion to decreases in the attractive solute-solute interactions (i.e., steric hindrance) also acts to increase solubility in low dielectric constant supercritical fluids.

  DOI：

  10.1021/j100194a017