2-hydroxyvinyl radical | 108665-16-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-hydroxyvinyl radical
• CAS: 108665-16-3
• 化学式: C₂H₃O
• 分子量: 43.0452
• InChiKey: UHAMPRMMGCNGCH-UHFFFAOYSA-N

计算性质

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

反应信息

• 作为反应物：
  描述：

  2-hydroxyvinyl radical 以 gaseous matrix 为溶剂， 353.9 ℃ 、115.19 kPa 条件下， 生成 乙炔
  参考文献：
  名称：

  The enthalpy change and the detailed rate coefficients of the equilibrium reaction OH+C₂H₂=^MHOC₂H₂ over the temperature range 627–713 K

  摘要：

  The reaction between OH and C2H2 in He has been studied over the pressure range 414–864 Torr and the temperature range 627–713 K by means of the laser-photolysis/laser-induced-fluorescence technique. Analysis of the temporal profile of [OH] yielded the forward and the reverse rate coefficients, hence the equilibrium constant for the reaction OH+C2H2+M=HOC2H2+M. The temperature dependence of the equilibrium constant yielded the enthalpy of reaction ΔH(670±43 K)=−(34.2±1.0) kcal mol−1 and the entropy of reaction ΔS(670±43 K)=−(30.5±1.2) cal K−1 mol−1 near 670 K; consequently, ΔH0 (298 K)=−(33.6±1.2) kcal mol−1 and ΔS0 (298 K)=−(28.9±1.5) cal K−1 mol−1 were derived for the reaction, in agreement with theoretical prediction. The temperature dependence of the rate coefficients for the forward, the reverse, and the adduct-loss (isomerization/decomposition other than the reverse) reactions near 1 atm have been determined to be kf = (1.1 ± 0.2) × 10−13 exp[(1460 ± 500)/T] cm3 molecule−1 s−1, kr = (2.2 ± 0.4) × 1012 exp[ − (15 100 ± 600)/T] s−1, and ka= (7.4+0.2−5.6) × 1010 exp[ − (13 200+700−1700)/T] s−1, respectively.

  DOI：

  10.1063/1.462996
• 作为产物：
  描述：

  乙烯 在 hydroxide 作用下， 以 gas 为溶剂， 286.9 ℃ 、101.32 kPa 条件下， 生成 2-hydroxyvinyl radical
  参考文献：
  名称：

  在1atm的氩气中，在305-1173 K的温度范围内，羟基自由基与1,3-丁二烯和丙二烯进行气相反应的速率常数

  摘要：

  DOI：

  10.1021/j100312a028

文献信息

• Siese, Manfred; Zetzsch, Cornelius, Zeitschrift fur Physikalische Chemie, 1995, vol. 188, # 1, p. 75 - 90
  作者：Siese, Manfred、Zetzsch, Cornelius

  DOI：——

  日期：——
• The High Pressure Range of the Addition of OH to C₂H₂and C₂H₄
  作者：D. Fulle、H.F. Hamann、H. Hippler、C.P. Jänsch

  DOI：10.1002/bbpc.199700004

  日期：1997.10

  AbstractThe kinetics of the bimolecular reactions OH+C2H2+M ⟺ C2H2OH+M (1) and OH+C2H4+M ⟺ C2H4OH+M (2) have been investigated over an extended pressure (1–130 bar) and temperature (300–800 K) range. The OH radicals have been generated by laser flash photolysis of suited precursors and their decays have been measured by saturated laser‐induced fluorescence (SLIF) under pseudo‐first‐order conditions. The pressure dependences have been analyzed by constructing falloff curves at fixed temperatures leading to reliable extrapolations towards the high pressure limiting rate constants k∞. In the given temperature range these rate constants are represented as k1,∞ = 3.8×10−11 exp (–910 K/T) cm3 molecule−1 s−1 and as k2,∞ = 1.0×10−11 cm3 molecule−1 s−1. At temperatures above 700 K biexponential decay curves have been obtained. The chemical equilibria of reactions (1) and (2) could be determined. By a third law analysis the equilibrium constants have been evaluated with reaction enthalpies for the addition complex C2H2OH of δIHo1 (O K) = ‐(146 ± 10) kJ/mol and for C2H4OH of δIHo2 (O K) = ‐(123 ± 6) kJ/mol, respectively. The two equilibrium constants are given by K1,eq = (5.4±2.2)×10−2 (T/K)−1.7±0.2 exp ((17560±1200) K/T) bar−1 and K2,eq = 2.1 × 10−2 (T/K)−95±0.1 × exp ((14780±720) K/T) bar−1, respectively.
• Rate constants for the gas-phase reactions of hydroxyl radicals with 1,3-butadiene and allene at 1 atm in argon and over the temperature range 305-1173 K
  作者：Andong Liu、William A. Mulac、Charles D. Jonah

  DOI：10.1021/j100312a028

  日期：1988.1
• The enthalpy change and the detailed rate coefficients of the equilibrium reaction OH+C₂H₂=^MHOC₂H₂ over the temperature range 627–713 K
  作者：Lih‐Huey Lai、Yen‐Chung Hsu、Yuan‐Pern Lee

  DOI：10.1063/1.462996

  日期：1992.9

  The reaction between OH and C2H2 in He has been studied over the pressure range 414–864 Torr and the temperature range 627–713 K by means of the laser-photolysis/laser-induced-fluorescence technique. Analysis of the temporal profile of [OH] yielded the forward and the reverse rate coefficients, hence the equilibrium constant for the reaction OH+C2H2+M=HOC2H2+M. The temperature dependence of the equilibrium constant yielded the enthalpy of reaction ΔH(670±43 K)=−(34.2±1.0) kcal mol−1 and the entropy of reaction ΔS(670±43 K)=−(30.5±1.2) cal K−1 mol−1 near 670 K; consequently, ΔH0 (298 K)=−(33.6±1.2) kcal mol−1 and ΔS0 (298 K)=−(28.9±1.5) cal K−1 mol−1 were derived for the reaction, in agreement with theoretical prediction. The temperature dependence of the rate coefficients for the forward, the reverse, and the adduct-loss (isomerization/decomposition other than the reverse) reactions near 1 atm have been determined to be kf = (1.1 ± 0.2) × 10−13 exp[(1460 ± 500)/T] cm3 molecule−1 s−1, kr = (2.2 ± 0.4) × 1012 exp[ − (15 100 ± 600)/T] s−1, and ka= (7.4+0.2−5.6) × 1010 exp[ − (13 200+700−1700)/T] s−1, respectively.