| 77938-58-0

• 分子结构分类: 有机化合物
• CAS: 77938-58-0
• 化学式: C₃H₇O
• 分子量: 60.08
• InChiKey: YNWTXMOZDGPBDJ-QYKNYGDISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.93
• 重原子数：
  4.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 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：

  异丙醇-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

• Chemically-induced dynamic electron polarization study of the rates of hydrogen abstraction reactions of carbonyls: position dependence and deuterium effect
  作者：Keisuke Tominaga、Seigo Yamauchi、Noboru Hirota

  DOI：10.1021/j100162a043

  日期：1991.5

  Using time-resolved EPR, we have investigated the hydrogen abstraction reaction of carbonyls, especially acetone, with alkanes and 2-propanol to examine the position and type dependence of the reaction and the reaction mechanism. It is concluded that all the secondary hydrogens at different positions of alkanes are abstracted at almost equal rates, which cannot be explained by a simple MO theory. The results for the reactivities of the hydrogens of the different types are consistent with related studies, i.e., k1/k2 less-than-or-equal-to 0.1 and k2/k3 congruent-to 0.1, where k1, k2, and k3 are abstraction rate constants for primary, secondary, and tertiary hydrogens, respectively. As for the deuterium isotope effects on the reaction rates of acetone and cyclopentanone with 2-propanol, k(H)/k(D), are found to be around 3-4 with no significant temperature dependence. The implication of this result is briefly discussed.
• 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：——
• An ESR study of electron reactions with carboxylic acids, ketones, and aldehydes in aqueous glasses
  作者：M. D. Sevilla、S. Swarts、R. Bearden、K. M. Morehouse、T. Vartanian

  DOI：10.1021/j150607a037

  日期：1981.4