五氯乙烷 | 7094-17-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 乙烯基卤化物
• 中文名称: 五氯乙烷
• 英文名称: pentachloroethyl
• 英文别名: Pentachlor-aethayl-radikal；Pentachlorethyl-Radikal；Pentachloroethylradikal；Pentachlorethylradikal
• CAS: 7094-17-9
• 化学式: C₂Cl₅
• 分子量: 201.287
• InChiKey: BBDROYGNGZKOSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  7
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  五氯乙烷 58.9 ℃ 、3.33 kPa 条件下， 生成 四氯乙烯
  参考文献：
  名称：

  Cl（2 P J）+ C 2 Cl 4缔合反应的动力学和热化学

  摘要：

  激光闪光光解共振荧光技术已被用于研究Cl（2 P J）+ C 2 Cl 4缔合反应的动力学与温度（231-390 K）和压力（3-700 Torr）的关系。氮气缓冲气体。尽管在最高压力和最低温度下达到了二阶极限，但发现在所研究的条件范围内，该反应处于三阶和二阶之间的衰减状态。在低于300 K的温度下，在约20 ms的实验时间范围内发现缔合反应是不可逆的。T处的动力学数据<300 K已被用于以方便的格式获得衰减参数，用于大气建模。在高于330 K的温度下，观察到可逆添加，因此可以确定C 2 Cl 5形成和离解的平衡常数。平衡数据的第二定律和第三定律分析得出以下用于缔合反应的热化学参数：ΔH ° 298 = -18.1±1.3 kcal mol -1，ΔH ° 0 = -17.6±1.3 kcal mol -1，并且ΔS ° 298 = -27.7±3.0 cal mol -1 K -1。结合众所周知的Cl（2

  DOI：

  10.1021/jp952396k
• 作为产物：
  描述：

  五氯乙烷 在 大鼠1,25-二羟基维生素D(1,25(OH)2D)试剂盒 作用下， 以 水 为溶剂， 生成 五氯乙烷
  参考文献：
  名称：

  鉴定二氧化钛表面上的氯化乙烷氧化降解过程中有机酸和其他中间体的氧化作用：光催化和辐射化学联合研究

  摘要：

  The oxidative degradation of chlorinated ethanes proceeds practically via the same mechanism in gamma-radiolysis and photocatalysis at TiO2 surfaces, respectively. C-centered radicals generated via hydroxyl radical induced C-H bond cleavage and peroxyl radicals derived therefrom after oxygen addition are the key radical intermediates in these processes. The main molecular products identified and isolated in both the gamma-radiolytic and photocatalytic experiments are organic (mostly chlorinated) acids, HCl, and CO2. Other products formed in minor yields are aldehydes and HCOOH. Photocatalytic degradation of these product acids and nonionic substrates leads eventually to complete mineralization. The results strongly suggest that the photocatalytic degradation is initiated by an oxidation of the chlorinated compounds through TiO2-surface-adsorbed hydroxyl radicals. Only some acids, like trichloroacetic acid and oxalic acid, seem to be oxidized primarily by valence band holes via a photo-Kolbe process. Several rate constants are reported on the oxidation of chlorinated ethanes and acids by free and surface-adsorbed hydroxyl radicals and on the overall photocatalytic degradation of the chlorinated compounds. The paper also includes a discussion of the material balance. The study demonstrates the value of radiation chemical investigations for the understanding of the details in the photocatalytic mineralization process of halogenated organic compounds.

  DOI：

  10.1021/j100177a085

文献信息

• Rate constants for the reactions of hydroxyl with five halogen-substituted ethanes from 292 to 366 K
  作者：L. X. Qiu、S. H. Shi、S. B. Xing、X. G. Chen

  DOI：10.1021/j100181a032

  日期：1992.1

  The discharge flow and resonance fluorescence (DF-RF) method was used to measure the rate constants of OH reactions with four halogenated ethans from 292 to 366 K. The results are as follows (cm3 molecule-1 s-1); ClCH2CH2Cl: k1 = (10.5 +/- 1.6) x 10(-12) exp(-(1141 +/- 107)/T) BrCH2CH2Br: k2 = (14.6 +/- 2.6) x 10(-12) exp(-(1281 +/- 136)/T) Cl2CHCHCl2: k3 = (3.70 +/- 0.46) x 10(-12) exp(-(816 +/- 90)/T) CH3CH2Br: k4 = (27.7 +/- 3.4) x 10(-12) exp(-(1344 +/- 87)/T) Errors in these Arrhenius parameters are standard deviation 1-sigma. The rate constants at 296 K are 2.22 +/- 0.44, 1.93 +/- 0.39, 2.35 +/- 0.47, and 2.96 +/- 0.60 (10(-13) cm3 molecule-1 s-1), respectively. The rate constant of the OH + Cl3CCHCl2 reaction was measured at 292 K. It is 2.33 +/- 0.46 (10(-13) cm3 molecule-1 s-1). Earlier work done at 296 K for CH2ClCH2Cl and CH2BrCH2Br gave 2.20 +/- 0.50 and 2.50 +/- 0.55 (10(-13) cm3 molecule-1 s-1), which is in good agreement with that of 1,2-dichloroethane but in poor agreement for that of 1,2-dibromoethane. It is shown that the results obtained from Arrhenius equation of these reactions, except that for CH3CH2Br, could be found in good agreement with those of experiment by using the bond energy bond order-activated complex theory (BEBO-ACT) method and assuming free internal rotation in the activated complex molecules.
• Atmospheric Chemistry of Pentachloroethane (CCl3CCl2H): Absorption Spectra of CCl3CCl2 and CCl3CCl2O2 Radicals, Kinetics of the CCl3CCl2O2 + NO Reaction, and Fate of the CCl3CCl2O Radical
  作者：Trine E. Mogelberg、Jens Sehested、Ole J. Nielsen、Timothy J. Wallington

  DOI：10.1021/j100046a019

  日期：1995.11

  The absorption spectra of CCl3CCl2 and CCl3CCl2O2 radicals and the rate constant for the reaction of CCl3CCl2O2 radicals with NO were measured at 296 +/- 2 K using a pulse radiolysis technique. The absorption spectra were measured over the wavelength range 220-400 nm. At 230 nm sigma(CCl3CCl2) = (271 +/- 84) X 10(-20) cm(2) molecule(-1), and at 240 nm sigma(CCl3CCl2O2) = (145 +/- 21) X 10(-20) cm(2) molecule(-1). The reaction of F atoms with CCl3CCl2H was determined to have a rate constant of (2.3 +/- 1.6) X 10(-12) cm(3) molecule(-1) s(-1). The reaction of CCl3CCl2O2 with NO proceeds with a rate constant of (6.2 +/- 1.6) X 10(-12) cm(3) molecule(-1) s(-1). This reaction gives NO2 and CCl3CCl3O radicals. In the atmosphere, 85% of the CCl3CCl2O radicals eliminate a Cl atom to give CCl3C(O)Cl, and the remaining 15% decompose via C-C bond scission to give CCl3 radicals and COCl2. As part of the present work, relative rate techniques were used to measure rate constants at 296 +/- 2 K for the reactions of Cl and F atoms with CCl3CCl2H of (5.2 +/- 0.7) X 10(-14) and (2.0 +/- 0.5) X 10(-12) cm(3) molecule(-1) s(-1), respectively.