Methyldioxy, chlorodifluoro- | 93105-07-8

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: Methyldioxy, chlorodifluoro-
• CAS: 93105-07-8
• 化学式: CClF₂O₂
• 分子量: 117.46
• InChiKey: UKJMGYCNNGEGLU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  10.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Methyldioxy, chlorodifluoro- 24.9 ℃ 、2.67 kPa 条件下， 生成
  参考文献：
  名称：

  Time-resolved observation of the formation of carbonic difluoride and carbonic chloride fluoride in the chlorodifluoromethyl + oxygen and dichlorofluoromethyl + oxygen reactions: the unimolecular elimination of chlorine atoms from chlorodifluoromethoxy and dichlorofluoromethoxy radicals

  摘要：

  The unimolecular elimination of chlorine atoms from CF2ClO and CFCl2O radicals has been observed at 238 and 298 K, and at 4-20 Torr total pressure by measurement of the rate of formation of the carbonyl halide product in real time. The fragment ion (CFO)+ was found to be specific for the detection of CF2O and CFClO and was monitored by time-resolved mass spectrometry in flash photolysis of mixtures of CF2ClBr or CFCl3 with O2 and NO. These two Cl atom elimination reactions were verified to be very facile, even at low temperatures. The rate constants were estimated by regression analysis of experimentally measured formation curves of CF2O and CFClO, and decay curves of CF2ClO2 and CFCl2O2 were determined in the same experiments. The estimated 298 K rate constants are (6.4 +/- 1.4) x 10(4) s-1 for CF2ClO and (1.2 +/- 0.4) x 10(5) s-1 for CFCl2O.

  DOI：

  10.1021/j100183a046
• 作为产物：
  描述：

  CClF₂NO₄ 以 gas 为溶剂， 272.0 ℃ 、399.97 Pa 条件下， 生成 Methyldioxy, chlorodifluoro- 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Thermal Decomposition of CF2ClO2NO2

  摘要：

  The temperature and pressure dependence of the thermal decomposition kinetics of CF2ClO2NO2 in the presence of N-2 diluent have been investigated over the temperature range 272-289 K and over the total pressure range 3-40 Torr by time-resolved mass spectrometry. The measurements were performed by directly monitoring the molecular ion CF2O2NO2+ (m/z = 128), a fragment of CF2ClO2NO2. The CF2ClO2NO2 decay rates are first order, with rate coefficients that are pressure dependent and well into the unimolecular falloff. The rate coefficients at 29 and 10 Torr can be expressed in Arrhenius form as k(d)(29 Torr) = (1.1 +/- 0.8) x 10(16) exp[-(98042 f 3465)5 mol(-1)/RT] s(-1); kd(lO Torr) = (2.6 +/- 1.6) x 10(14) exp[-(90871 +/- 2772) J mol(-1)/RT] s(-1). The equilibrium constant has been determined to be K(T) = 1.36 x 10(-28)(T/298)(-0.35) exp[(100495 +/- 100) J mol(-1)/RT] cm(-3) by combining decomposition rate coefficients with those for the reverse reaction (Int. J. Chem, Kinet. 1991, 23, 701-715). The value of the critical energy, 100 495 J mol(-1), obtained from the equilibrium constant, has permitted a calculation of the limiting high-pressure unimoIecular rate coefficient by means of a microcanonical method based on inversion of the interpolated partition function. It may be expressed in Arrhenius form as k(d infinity) = 6.7 x 10(16) exp[-98700 J mol(-1)/RT] s(-1). The pressure dependence of the unimolecular rate coefficients was fit by a variational RRKM calculation and by the F-CENT method. The rate coefficients for the reverse reaction were also fit by these two procedures, yielding a unified model of the CF2ClO2NO2 reversible arrow CF2ClO2 + NO2 reaction over a range of temperature and pressure characteristic of the atmosphere.

  DOI：

  10.1021/j100090a015

文献信息

• Thermal Decomposition of CF2ClO2NO2
  作者：Judy Qiuju Xiong、Robert W. Carr

  DOI：10.1021/j100090a015

  日期：1994.9

  The temperature and pressure dependence of the thermal decomposition kinetics of CF2ClO2NO2 in the presence of N-2 diluent have been investigated over the temperature range 272-289 K and over the total pressure range 3-40 Torr by time-resolved mass spectrometry. The measurements were performed by directly monitoring the molecular ion CF2O2NO2+ (m/z = 128), a fragment of CF2ClO2NO2. The CF2ClO2NO2 decay rates are first order, with rate coefficients that are pressure dependent and well into the unimolecular falloff. The rate coefficients at 29 and 10 Torr can be expressed in Arrhenius form as k(d)(29 Torr) = (1.1 +/- 0.8) x 10(16) exp[-(98042 f 3465)5 mol(-1)/RT] s(-1); kd(lO Torr) = (2.6 +/- 1.6) x 10(14) exp[-(90871 +/- 2772) J mol(-1)/RT] s(-1). The equilibrium constant has been determined to be K(T) = 1.36 x 10(-28)(T/298)(-0.35) exp[(100495 +/- 100) J mol(-1)/RT] cm(-3) by combining decomposition rate coefficients with those for the reverse reaction (Int. J. Chem, Kinet. 1991, 23, 701-715). The value of the critical energy, 100 495 J mol(-1), obtained from the equilibrium constant, has permitted a calculation of the limiting high-pressure unimoIecular rate coefficient by means of a microcanonical method based on inversion of the interpolated partition function. It may be expressed in Arrhenius form as k(d infinity) = 6.7 x 10(16) exp[-98700 J mol(-1)/RT] s(-1). The pressure dependence of the unimolecular rate coefficients was fit by a variational RRKM calculation and by the F-CENT method. The rate coefficients for the reverse reaction were also fit by these two procedures, yielding a unified model of the CF2ClO2NO2 reversible arrow CF2ClO2 + NO2 reaction over a range of temperature and pressure characteristic of the atmosphere.
• Kinetics of the reactions of chlorodifluoromethyldioxy radicals with nitrogen dioxide
  作者：Steven B. Moore、Robert W. Carr

  DOI：10.1021/j100367a036

  日期：1990.2
• Zabel, F., Zeitschrift fur Physikalische Chemie, 1995, vol. 188, # 1, p. 119 - 142
  作者：Zabel, F.

  DOI：——

  日期：——
• Time-resolved observation of the formation of carbonic difluoride and carbonic chloride fluoride in the chlorodifluoromethyl + oxygen and dichlorofluoromethyl + oxygen reactions: the unimolecular elimination of chlorine atoms from chlorodifluoromethoxy and dichlorofluoromethoxy radicals
  作者：Fuxiang Wu、Robert W. Carr

  DOI：10.1021/j100183a046

  日期：1992.2

  The unimolecular elimination of chlorine atoms from CF2ClO and CFCl2O radicals has been observed at 238 and 298 K, and at 4-20 Torr total pressure by measurement of the rate of formation of the carbonyl halide product in real time. The fragment ion (CFO)+ was found to be specific for the detection of CF2O and CFClO and was monitored by time-resolved mass spectrometry in flash photolysis of mixtures of CF2ClBr or CFCl3 with O2 and NO. These two Cl atom elimination reactions were verified to be very facile, even at low temperatures. The rate constants were estimated by regression analysis of experimentally measured formation curves of CF2O and CFClO, and decay curves of CF2ClO2 and CFCl2O2 were determined in the same experiments. The estimated 298 K rate constants are (6.4 +/- 1.4) x 10(4) s-1 for CF2ClO and (1.2 +/- 0.4) x 10(5) s-1 for CFCl2O.