| 77938-53-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 77938-53-5
• 化学式: C₂H₅O
• 分子量: 46.0532
• InChiKey: GAWIXWVDTYZWAW-WFVSFCRTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  乙醇-D1 在 D 作用下， 以 高氯酸 、 重水 为溶剂， 生成
  参考文献：
  名称：

  Kinetic Isotope Effects in H and D Abstraction Reactions from Alcohols by D Atoms in Aqueous Solution

  摘要：

  Electron paramagnetic resonance free induction decay attenuation measurements were performed in the range of liquid D2O for the reactions of D atoms with undeuterated and deuterated alcohols. Excellent Arrhenius behavior represented by log(k/M-1 s(-1)) = (10.97 +/- 0.14) - [(24.7 +/- 0.8) kJ mol(-1)/2.303RT)] for CH3OD, log(k/M-1 s(-1)) = (11.09 +/- 0.12) - [(20.8 +/- 0.6) kJ mol(-1)/2.303RT)] for CH3CH2OD, log(k/M-1 s(-1)) = (11.45 +/- 0.10) - [(28.4 +/- 0.6) kJ mol(-1)/2.303RT)] for CD3CD2OD, log(k/M-1 s(-1)) = (11.32 +/- 0.15) - [(21.3 +/- 0.8) kJ mol(-1)/2.303RT)] for CH3CH2CH2OD, log(k/M-1 s(-1)) (11.60 +/- 0.06) - [(21.2 +/- 0.3) kJ mol(-1)/2.303RT)] for(CH3)(2)C(H)OD, log(k/M-1 s(-1)) = (11.48 +/- 0.12) - [(24.7 +/- 0.7) kJ mol(-1)/2.303RT)] for(CD3)(2)C(D)OD, was found in all cases. Compared with the gas phase, the reactions exhibit slightly higher activation energies, in agreement with expectation for solvation based on a predicted decrease of the dipole moment from the reactant alcohol to the transition state. A pronounced increase in Arrhenius preexponential factors is attributed mostly to equilibrium solvation of the D atom, but a significant difference between H2O and D2O suggests contributions of a dynamic solvent effect.

  DOI：

  10.1021/jp981936l

文献信息

• Khatoon, T.; Edelbuettel-Einhaus, J.; Hoyermann, K., Berichte der Bunsen-Gesellschaft, 1989, vol. 93, p. 626 - 632
  作者：Khatoon, T.、Edelbuettel-Einhaus, J.、Hoyermann, K.、Wagner, H. Gg.

  DOI：——

  日期：——
• CIDEP study of the photoreduction of xanthone in alcohols: novel indirect hydrogen abstraction steps
  作者：Hisao Murai、Keiji Kuwata

  DOI：10.1021/j100169a035

  日期：1991.8

  The photoreduction of xanthone in ethanol and deuterated ethanol (C2H5OD) was studied by using time-resolved ESR spectroscopy. The CIDEP spectra assigned to the alcohol radical and the xanthone ketyl radical show an E/A* pattern, in place of the ordinary emissive TM spin polarization by the photoexcited xanthone. At the hydroxyl group of the ketyl radical formed in C2H5OD has a deuterium, which is abstracted from the OD group of C2H5OD by xanthone in the triplet state. An indirect hydrogen abstraction process such as a charge transfer followed by a proton transfer is postulated.
• Kinetic Isotope Effects in H and D Abstraction Reactions from Alcohols by D Atoms in Aqueous Solution
  作者：Annett M. Lossack、Emil Roduner、David M. Bartels

  DOI：10.1021/jp981936l

  日期：1998.9.1

  Electron paramagnetic resonance free induction decay attenuation measurements were performed in the range of liquid D2O for the reactions of D atoms with undeuterated and deuterated alcohols. Excellent Arrhenius behavior represented by log(k/M-1 s(-1)) = (10.97 +/- 0.14) - [(24.7 +/- 0.8) kJ mol(-1)/2.303RT)] for CH3OD, log(k/M-1 s(-1)) = (11.09 +/- 0.12) - [(20.8 +/- 0.6) kJ mol(-1)/2.303RT)] for CH3CH2OD, log(k/M-1 s(-1)) = (11.45 +/- 0.10) - [(28.4 +/- 0.6) kJ mol(-1)/2.303RT)] for CD3CD2OD, log(k/M-1 s(-1)) = (11.32 +/- 0.15) - [(21.3 +/- 0.8) kJ mol(-1)/2.303RT)] for CH3CH2CH2OD, log(k/M-1 s(-1)) (11.60 +/- 0.06) - [(21.2 +/- 0.3) kJ mol(-1)/2.303RT)] for(CH3)(2)C(H)OD, log(k/M-1 s(-1)) = (11.48 +/- 0.12) - [(24.7 +/- 0.7) kJ mol(-1)/2.303RT)] for(CD3)(2)C(D)OD, was found in all cases. Compared with the gas phase, the reactions exhibit slightly higher activation energies, in agreement with expectation for solvation based on a predicted decrease of the dipole moment from the reactant alcohol to the transition state. A pronounced increase in Arrhenius preexponential factors is attributed mostly to equilibrium solvation of the D atom, but a significant difference between H2O and D2O suggests contributions of a dynamic solvent effect.