| 23273-87-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氯化物
• CAS: 23273-87-2
• 化学式: C₂H₃Cl₂
• 分子量: 97.9518
• InChiKey: QFGTYGLTBVKYEH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  4
• 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：

  在 hydroxide 作用下， 以 gas 为溶剂， 294.0 ℃ 、98.66 kPa 条件下， 生成 2,2-二氯乙醇
  参考文献：
  名称：

  Laser photolysis/laser-induced fluorescence studies of the reaction of hydroxyl with 1,1-dichloroethane over an extended temperature range

  摘要：

  Absolute rate coefficients are determined for the gas-phase reaction of OH radicals with 1,1-dichloroethane over an extended temperature range using a laser photolysis/laser-induced fluorescence technique. Experiments were performed in a flow system at a total pressure of 740 +/- 10 Torr using He as diluent and carrier gas. The rate coefficients, obtained over the temperature range 294-800 K, exhibited pronounced non-Arrhenius behavior and were best described by the modified Arrhenius equation k(T) = (8.29 +/- 0.36) X 10(-14)(T/300)2.67 exp{(378 +/- 18)/T} CM3 Molecule-1 s-1. Comparison of the data with one previous room-temperature measurement is presented. The temperature dependence of the data is compared with empirical and transition-state model calculations. The influence of C-H bond energy and Cl substitution is discussed.

  DOI：

  10.1021/j100201a049
• 作为产物：
  描述：

  1,1-二氯乙烷 在 氯 作用下， 7.0 ℃ 、2.8 kPa 条件下， 生成
  参考文献：
  名称：

  从 C2H6、C2D6、CH3CHCl2、CD3CHCl2、CH3CCl3 和 CD3CCl3 中的甲基中提取氢/氘的竞争性光氯化和动力学同位素效应

  摘要：

  已经使用甲烷在 7-95 °C 的温度范围内研究了通过光化学产生的基态氯原子从乙烷、1,1-二氯乙烷、1,1,1-三氯乙烷及其一些氘代类似物中提取氢和氘作为竞争对手。报告了以下反应的速率常数及其温度系数： 在所有情况下均观察到阿伦尼乌斯定律温度相关性。混合初级和 α-次级动力学同位素效应为 k1/k2 = 2.79 ± 0.27、k4/k6 = 4.13 ± 0.32、k7/k8 = 1.46 ± 0.12 在 298 K 并降低至 k1/k2 = 2.53 ± 0.26、k = 4.06 ± 0.28，k7/k8 = 1.45 ± 0.09 在 370 K，显示“正常”温度依赖性。从甲基中提取 H/D 的动力学同位素效应随着相邻氯甲基中氯取代基数量的增加而降低。β-二次同位素效应 k3/k5 接近于 1，并显示出轻微的逆温度依赖性。

  DOI：

  10.1139/v85-185

文献信息

• Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane
  作者：Mikhail G. Bryukov、Irene R. Slagle、Vadim D. Knyazev

  DOI：10.1021/jp0275138

  日期：2003.8.1

  Reactions of Cl atoms with ethane (1), chloroethane (2), and 1,1-dichloroethane (3) were studied experimentally with the discharge flow/resonance fluorescence technique over wide ranges of temperatures and at pressures between 2.3 and 9.2 Torr. Results of earlier investigations of the reactions of Cl atoms with ethane and chloroethanes are analyzed and compared with the results of the current work. The rate constants of the reaction of Cl atoms with ethane obtained in the current study (k(1) = (4.91 x 10(-12))T-0.47 exp(-82 K/T) cm(3) molecule(-1) s(-1), 299-1002 K) agree with the results of earlier determinations. Combination of the temperature dependence of k(1) obtained in the current work with the existing (mostly at lower temperatures) literature data results in the expression k(1) = (7.23 x 10(-13))T-0.70 exp(+117 K/T) cm(3) molecule(-1) s(-1) (203-1400 K). Rate constants of the reactions of Cl atoms with chloroethane and 1,1-dichloroethane demonstrate different temperature dependences in the low-temperature (room temperature to 378 K) and the high-temperature (4848 10 K) regions. The differences are due to the regeneration of Cl atoms at higher temperatures as a consequence of the fast thermal decomposition of radical products with a chlorine atom in the beta position. This information enables quantitative differentiation between the site-specific reaction channels. The results of the current study, combined with those of earlier relative-rate experiments, were used to derive expressions for the temperature dependences of the rates of the site-specific abstraction channels: k(2a)(T) = (2.76 +/- 0.28) x 10(-11) exp(-455 +/- 44 K/T) (296-810 K), k(2b)(T) = (1.92 +/- 0.47) x 10(-11) exp(-789 +/- 84 K/T) (296-378 K), k(3a)(T) = (1.46 +/- 0.21) x 10(-11) exp(-733 +/- 58 K/T) (293-810 K), and k(3b)(T) = (2.98 +/- 1.42) x 10(-11) exp(-1686 +/- 160 K/T) (293-378 K) cm(3) molecule(-1) s(-1), where channels a and b signify abstraction of hydrogen atoms in the alpha and beta positions, respectively.
• Potter, Alan; Tedder, John M.; Walton, John C., Journal of the Chemical Society. Perkin transactions II, 1982, p. 143 - 146
  作者：Potter, Alan、Tedder, John M.、Walton, John C.

  DOI：——

  日期：——