Trifluoromethyl peroxynitrate | 50311-48-3

• 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: Trifluoromethyl peroxynitrate
• 英文别名: Trifluormethyl-peroxynitrat；trifluoromethoxy nitrate
• CAS: 50311-48-3
• 化学式: CF₃NO₄
• 分子量: 147.011
• InChiKey: IRCOOTKZKSUTLW-UHFFFAOYSA-N

物化性质

• 沸点：
  0.4°C (rough estimate)
• 密度：
  1.690±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  64.3
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  Trifluoromethyl peroxynitrate 在 氧化亚氮 作用下， 6.9 ℃ 、6.0 kPa 条件下， 生成 氟光气
  参考文献：
  名称：

  CF 3 O 2 NO 2的热分解

  摘要：

  已详细测量了CF 3 O 2 NO 2的单分子分解速率常数，该分解常数是温度，压力和碰撞伴侣的函数（M = N 2，O 2，NO）。温度在264至297 K之间，总压力在3至1013 mbar之间。CF 3 O 2 NO 2在过量NO存在下的一级衰减在温度受控的DURAN玻璃室中进行，通过1768和1303 cm -1处的吸收带进行长距离IR吸收。在1013 mbar时，一阶分解速率常数最好用Arrhenius表达式k 3表示。= 5.7×10 15 exp {（− 97.7±1.0）kJ mol -1 / RT } s -1（2σ）。的温度和压力的依赖关系ķ 3是公由等式日志再现（ķ 3 / ķ 3，∞）= {日志（ķ 3,0 / ķ 3，∞）/（1 + ķ 3,0 / ķ 3，∞ }} + log（F c）{1 + [log（k 3,0 / k 3，∞）/ N c ] 2 }-1，Ñ Ç

  DOI：

  10.1021/jp953205g
• 作为产物：
  描述：

  氟光气 在 亚硝酰氟 、 二氧化氮 作用下， 6.9 ℃ 、6.0 kPa 条件下， 生成 Trifluoromethyl peroxynitrate
  参考文献：
  名称：

  CF 3 O 2 NO 2的热分解

  摘要：

  已详细测量了CF 3 O 2 NO 2的单分子分解速率常数，该分解常数是温度，压力和碰撞伴侣的函数（M = N 2，O 2，NO）。温度在264至297 K之间，总压力在3至1013 mbar之间。CF 3 O 2 NO 2在过量NO存在下的一级衰减在温度受控的DURAN玻璃室中进行，通过1768和1303 cm -1处的吸收带进行长距离IR吸收。在1013 mbar时，一阶分解速率常数最好用Arrhenius表达式k 3表示。= 5.7×10 15 exp {（− 97.7±1.0）kJ mol -1 / RT } s -1（2σ）。的温度和压力的依赖关系ķ 3是公由等式日志再现（ķ 3 / ķ 3，∞）= {日志（ķ 3,0 / ķ 3，∞）/（1 + ķ 3,0 / ķ 3，∞ }} + log（F c）{1 + [log（k 3,0 / k 3，∞）/ N c ] 2 }-1，Ñ Ç

  DOI：

  10.1021/jp953205g

文献信息

• Kinetic and Mechanistic Studies of the Reactions of CF₃O Radicals with NO and NO₂
  作者：Chr. Fockenberg、H. Somnitz、G. Bednarek、R. Zellner

  DOI：10.1002/bbpc.199700001

  日期：1997.10

  AbstractThe reactions of CF3O radicals with (1) NO and (2) NO2 were studied using two different experimental techniques. A laser photolysis/LIF detection method was applied for measuring the rate constants as a function of temperature (T = 222–302 K) and total pressure (ptot = 7–107 mbar). Whereas the reaction with (1) NO was found to be independent of temperature and pressure with k1 = (4.5±1.2)×10−11 cm3 s−1, the reaction with (2) NO2 was found to be dependent on both of these variables. The temperature dependence of k2 in the high pressure limit can be given by the expression k2,∝ (T) = (8±5)×10−13 exp ((863±194) K/T) cm3 s−1. The product distributions of the two reactions were determined in separate experiments using steady‐state photolysis combined with FTIR spectroscopy. For reaction (1) only CF2O was found as a reaction product with a yield of 0.93±0.10, independent of temperature. For reaction (2) several products (CF3ONO2, CF2O, FNO2) were identified, the overall yield, however, is dominated (≥90%) by the recombination product CF3ONO2. A theoretical analysis of the detailed mechanisms of both reactions was made by performing ab initio energy and geometry predictions in combination with RRKM calculations. Both reactions were found to proceed via an initial addition mechanism involving the CF3ONOx (x = 1, 2) intermediate and a four‐center transition state. A direct abstraction of an F atom by NO or NO2 can be excluded.
• Thermal Decomposition of CF₃O₂NO₂
  作者：A. Mayer-Figge、F. Zabel、K. H. Becker

  DOI：10.1021/jp953205g

  日期：1996.4.18

  combining the present decomposition rate constants with recombination rate constants k-3 from Caralp et al., the following thermochemical data for the equilibrium CF3O2NO2 ⇔ CF3O2 + NO2 (k3,k-3) are derived from second- and third-law evaluations:  ΔH°r,298 = 102.7 ± 2.0 kJ mol-1, ΔS°r,298 = 163 ± 7 J mol-1 K-1. The temperature dependence of the equilibrium constant between 200 and 300 K is described

  已详细测量了CF 3 O 2 NO 2的单分子分解速率常数，该分解常数是温度，压力和碰撞伴侣的函数（M = N 2，O 2，NO）。温度在264至297 K之间，总压力在3至1013 mbar之间。CF 3 O 2 NO 2在过量NO存在下的一级衰减在温度受控的DURAN玻璃室中进行，通过1768和1303 cm -1处的吸收带进行长距离IR吸收。在1013 mbar时，一阶分解速率常数最好用Arrhenius表达式k 3表示。= 5.7×10 15 exp （− 97.7±1.0）kJ mol -1 / RT } s -1（2σ）。的温度和压力的依赖关系ķ 3是公由等式日志再现（ķ 3 / ķ 3，∞）= 日志（ķ 3,0 / ķ 3，∞）/（1 + ķ 3,0 / ķ 3，∞ }} + log（F c）1 + [log（k 3,0 / k 3，∞）/ N c ] 2 }-1，Ñ Ç

表征谱图