trifluoroacetyl peroxynitrate | 53340-26-4

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: trifluoroacetyl peroxynitrate
• 英文别名: Nitro trifluoroacetyl peroxide；nitro 2,2,2-trifluoroethaneperoxoate
• CAS: 53340-26-4
• 化学式: C₂F₃NO₅
• 分子量: 175.021
• InChiKey: RVINLGAKTAPHME-UHFFFAOYSA-N

物化性质

• 熔点：
  -94 °C
• 沸点：
  91.8±50.0 °C(Predicted)
• 密度：
  1.740±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  trifluoroacetyl peroxynitrate 40.45 ℃ 、100.0 kPa 条件下， 生成 三氟乙酰基过氧自由基
  参考文献：
  名称：

  Thermal Decomposition of CF3C(O)O2NO2, CClF2C(O)O2NO2, CCl2FC(O)O2NO2, and CCl3C(O)O2NO2

  摘要：

  AbstractHaloacetyl, peroxynitrates are intermediates in the atmospheric degradation of a number of haloethanes. In this work, thermal decomposition rate constants of CF3C(O)O2NO2, CClF2C(O)O2NO2, CCl2FC(O)O2NO2, and CCl3C(O)O2NO2 have been determined in a temperature controlled 420 l reaction chamber. Peroxynitrates (RO2NO2) were prepared in situ by photolysis of RH/Cl2/O2/NO2/N2 mixtures (R = CF3CO, CClF2CO, CCl2FCO, and CCl3CO). Thermal decomposition was initiated by addition of NO, and relative RO2NO2 concentrations were measured as a function of time by long‐path IR absorption using an FTIR spectrometer. First‐order decomposition rate constants were determined at atmospheric pressure (M = N2) as a function of temperature and, in the case of CF3C(O)O2NO2 and CCl3C(O)O2NO2, also as a function of total pressure. Extrapolation of the measured rate constants to the temperatures and pressures of the upper troposphere yields thermal lifetimes of several thousands of years for all of these peroxynitrates. Thus, the chloro(fluoro)acetyl peroxynitrates may play a role as temporary reservoirs of Cl, their lifetimes in the upper troposphere being limited by their (unknown) photolysis rates. Results on the thermal decomposition of CClF2CH2O2NO2 and CCl2FCH2O2NO2 are also reported, showing that the atmospheric lifetimes of these peroxynitrates are very short in the lower troposphere and increase to a maximum of several days close to the tropopause. The ratio of the rate constants for the reactions of CF3C(O)O2 radicals with NO2 and NO was determined to be 0.64 ± 0.13 (2σ) at 315 K and a total pressure of 1000 mbar (M = N2). © 1994 John Wiley & Sons, Inc.

  DOI：

  10.1002/kin.550260805
• 作为产物：
  描述：

  2,2,2-三氟乙醛 在 氧气 、 氯 、 二氧化氮 作用下， 生成 trifluoroacetyl peroxynitrate
  参考文献：
  名称：

  Thermal Decomposition of CF3C(O)O2NO2, CClF2C(O)O2NO2, CCl2FC(O)O2NO2, and CCl3C(O)O2NO2

  摘要：

  AbstractHaloacetyl, peroxynitrates are intermediates in the atmospheric degradation of a number of haloethanes. In this work, thermal decomposition rate constants of CF3C(O)O2NO2, CClF2C(O)O2NO2, CCl2FC(O)O2NO2, and CCl3C(O)O2NO2 have been determined in a temperature controlled 420 l reaction chamber. Peroxynitrates (RO2NO2) were prepared in situ by photolysis of RH/Cl2/O2/NO2/N2 mixtures (R = CF3CO, CClF2CO, CCl2FCO, and CCl3CO). Thermal decomposition was initiated by addition of NO, and relative RO2NO2 concentrations were measured as a function of time by long‐path IR absorption using an FTIR spectrometer. First‐order decomposition rate constants were determined at atmospheric pressure (M = N2) as a function of temperature and, in the case of CF3C(O)O2NO2 and CCl3C(O)O2NO2, also as a function of total pressure. Extrapolation of the measured rate constants to the temperatures and pressures of the upper troposphere yields thermal lifetimes of several thousands of years for all of these peroxynitrates. Thus, the chloro(fluoro)acetyl peroxynitrates may play a role as temporary reservoirs of Cl, their lifetimes in the upper troposphere being limited by their (unknown) photolysis rates. Results on the thermal decomposition of CClF2CH2O2NO2 and CCl2FCH2O2NO2 are also reported, showing that the atmospheric lifetimes of these peroxynitrates are very short in the lower troposphere and increase to a maximum of several days close to the tropopause. The ratio of the rate constants for the reactions of CF3C(O)O2 radicals with NO2 and NO was determined to be 0.64 ± 0.13 (2σ) at 315 K and a total pressure of 1000 mbar (M = N2). © 1994 John Wiley & Sons, Inc.

  DOI：

  10.1002/kin.550260805

文献信息

• Zabel, F., Zeitschrift fur Physikalische Chemie, 1995, vol. 188, # 1, p. 119 - 142
  作者：Zabel, F.

  DOI：——

  日期：——
• Trifluoroacetyl peroxynitrate (FPAN): A HeI PES–PIMS study
  作者：Chun-Ping Ma、Wei-Gang Wang、Xiao-Qing Zeng、Mao-Fa Ge

  DOI：10.1016/j.molstruc.2007.05.042

  日期：2008.3

  FPAN was characterized by photoelectron spectroscopy (PES) and photoionization mass spectrometry (PIMS), the geometry and electronic structures were investigated by combining theoretical calculations. The joint spectroscopic and theoretical studies indicate that FPAN adopts a syn conformer, with the CF3CO and NO2 being a gauge orientation, the cation adopts a planar structure. In PIMS spectrum, the dominant fragment is NO2+ and demonstrates that the O - NO2 bond of FPAN is weak. The outermost electrons of FPAN predominantly localize on the oxygen lone pair of C=O, and the experimental first vertical ionization potential of FPAN is 12.36 eV. (c) 2007 Elsevier B.V. All rights reserved.
• Libuda, H. G.; Zabel, F., Berichte der Bunsen-Gesellschaft, 1995, vol. 99, # 10, p. 1205 - 1213
  作者：Libuda, H. G.、Zabel, F.

  DOI：——

  日期：——