trifluoroacetyl radical | 6185-26-8

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氟化物
• 英文名称: trifluoroacetyl radical
• 英文别名: trifluoroacyl radical；trifluoroacetyl；Ethyl, 2,2,2-trifluoro-1-oxo-
• CAS: 6185-26-8
• 化学式: C₂F₃O
• 分子量: 97.0166
• InChiKey: WSNDAYQNZRJGMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  6
• 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：
  17.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  trifluoroacetyl radical 以 gaseous matrix 为溶剂， -50.1 ℃ 、2.4 kPa 条件下， 生成 三氟甲基自由基 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  CF3CO dissociation kinetics

  摘要：

  Flash photolysis of Cl-2/CF3CHO/M gas mixtures (M = N-2, SF6) combined with transient diode laser detection of CO is used to investigate the kinetics of the CF3CO + M --> CF3 + CO + M dissociation reaction and the competition with the CF3CO self-reaction. The studies are carried out over a temperature range 223-353 K and a pressure range 25-650 Torr. The temperature dependent low- and high-pressure-limiting rate constants in N-2 are given by k(2,0) = (3.9 x 10(-11))e(-(2550+/-650)/T) Cm-3 S-1 and k(2,infinity) = (1.5 x 10(11))e(-(4240+/-660)/T) S-1, respectively, with F-c = 0.6. Essentially the same high-pressure rate constant is obtained for a bath gas of SF6. These results clarify a previous discrepancy of about 10 kcal/mol in the activation energy. As part of this study, we report a rate constant of k(3) = (2.5 +/- 1.5) x 10(-11) cm(3) s(-1) for the reaction CF3CO + CF3CO --> (CF3CO)(2) and a rate constant of k(4) = (6.1 +/- 2.5) x 10(-13) cm(3) s(-1) for CF3CO + Cl-2 --> CF3C(O)Cl + Cl. Both are essentially independent of temperature over the range 223-353 K.

  DOI：

  10.1021/j100031a014
• 作为产物：
  描述：

  全氟异丙基自由基 在 hydroxide 作用下， 生成 trifluoroacetyl radical
  参考文献：
  名称：

  An Experimental and Modelling Study of Ignition Delays in Shock-Heated Ethane-Oxygen-Argon Mixtures Inhibited by 2H-Heptafluoropropane

  摘要：

  点火延迟时间已在反射激波后的乙烷-氧气-氩混合物中测量，在1150至1500K的温度和10至14大气压的预点火压力下。延迟时间已通过压力升高和307纳米处OH吸收来测量。使用GRIMech 3.0机制进行了点火延迟的动力学建模，其中包括涉及HO的几个反应。

  DOI：

  10.1524/zpch.2001.215.8.997

文献信息

• The CF₃C(O)O₂ Radical. Its UV Spectrum, Self-Reaction Kinetics, and Reaction with NO
  作者：M. Matti Maricq、Joseph J. Szente、Gregory A. Khitrov、Joseph S. Francisco

  DOI：10.1021/jp9532935

  日期：1996.1.1

  Flash photolysis combined with time-resolved UV spectroscopy and transient infrared absorption is used to investigate the reactions of CF3C(O)O2 with itself, CF3O2, and nitric oxide. The UV spectrum of CF3C(O)O2 exhibits two bands, the stronger short wavelength component of which has a maximum cross section of 7.1 × 10-18 cm2 at 207 nm. These bands are used to monitor the disappearance of CF3C(O)O2

  闪光光解结合时间分辨紫外光谱和瞬态红外吸收用于研究CF 3 C（O）O 2与其自身，CF 3 O 2和一氧化氮的反应。CF 3 C（O）O 2的紫外光谱显示两个波段，其中较强的短波分量在207 nm处的最大横截面为7.1×10 -18 cm 2。这些频带被用于监测CF消失3 C（O）O 2和次级CF的形成3 ö 2，得到的自反应速率常数 ×10 -12  ë（270±200）/ T cm 3 s -1。发现CF 3 C（O）O 2和CF 3 O 2之间的交叉反应缓慢，速率常数≤2×10 -12 cm 3 s -1。瞬态红外监测NO的损失和随之而来的NO 2的形成导致CF 3 C（O）O 2与CF 3 C（O）O 2之间的反应速率常数为 ×10 -12  e （563±115）/ T cm 3 s -1。不。该结果暗示CF 3 C（O）O作为氢氟碳化合物（HFCs）大气降解过程中的中间体形成的2个自由基迅速转化为CF
• Dobe, S.; Khachatryan, L. A.; Berces, T., Berichte der Bunsen-Gesellschaft, 1989, vol. 93, p. 847 - 852
  作者：Dobe, S.、Khachatryan, L. A.、Berces, T.

  DOI：——

  日期：——
• An Experimental and Modelling Study of Ignition Delays in Shock-Heated Ethane-Oxygen-Argon Mixtures Inhibited by 2H-Heptafluoropropane
  作者：K. Ikeda、J.C. Mackie

  DOI：10.1524/zpch.2001.215.8.997

  日期：2001.1.1

  Ignition delay times have been measured behind reflected shock waves in ethane-oxygen-argon mixtures at temperatures between 1150 and 1500 K and pre-ignition pressures between 10 and 14 atm. Delay times have been measured both by pressure rise and OH absorption at 307 nm. Kinetic modelling of the ignition delays has been made using the GRIMech 3.0 mechanism which with addition of several reactions involving HO

  点火延迟时间已在反射激波后的乙烷-氧气-氩混合物中测量，在1150至1500K的温度和10至14大气压的预点火压力下。延迟时间已通过压力升高和307纳米处OH吸收来测量。使用GRIMech 3.0机制进行了点火延迟的动力学建模，其中包括涉及HO的几个反应。
• CF3CO dissociation kinetics
  作者：M. Matti Maricq、Joseph J. Szente、Gregory A. Khitrov、Theodore S. Dibble、Joseph S. Francisco

  DOI：10.1021/j100031a014

  日期：1995.8

  Flash photolysis of Cl-2/CF3CHO/M gas mixtures (M = N-2, SF6) combined with transient diode laser detection of CO is used to investigate the kinetics of the CF3CO + M --> CF3 + CO + M dissociation reaction and the competition with the CF3CO self-reaction. The studies are carried out over a temperature range 223-353 K and a pressure range 25-650 Torr. The temperature dependent low- and high-pressure-limiting rate constants in N-2 are given by k(2,0) = (3.9 x 10(-11))e(-(2550+/-650)/T) Cm-3 S-1 and k(2,infinity) = (1.5 x 10(11))e(-(4240+/-660)/T) S-1, respectively, with F-c = 0.6. Essentially the same high-pressure rate constant is obtained for a bath gas of SF6. These results clarify a previous discrepancy of about 10 kcal/mol in the activation energy. As part of this study, we report a rate constant of k(3) = (2.5 +/- 1.5) x 10(-11) cm(3) s(-1) for the reaction CF3CO + CF3CO --> (CF3CO)(2) and a rate constant of k(4) = (6.1 +/- 2.5) x 10(-13) cm(3) s(-1) for CF3CO + Cl-2 --> CF3C(O)Cl + Cl. Both are essentially independent of temperature over the range 223-353 K.