cyclohexyl peroxynitrate | 60531-51-3

• 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: cyclohexyl peroxynitrate
• 英文别名: Cyclohexylperoxynitrat；cyclohexyloxy nitrate
• CAS: 60531-51-3
• 化学式: C₆H₁₁NO₄
• 分子量: 161.158
• InChiKey: QWPADFLBZLUSNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• 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：
  4

反应信息

• 作为反应物：
  描述：

  cyclohexyl peroxynitrate -20.15 ℃ 、100.0 kPa 条件下， 生成 cyclohexylperoxy radical
  参考文献：
  名称：

  Thermal stability of Peroxynitrates

  摘要：

  Peroxynitrates are thermally unstable intermediates (at ambient temperatures) in the atmospheric degradation of hydrocarbons. In this work, thermal lifetimes of nine peroxynitrates have been measured as a function of temperature and. for two of them, also. as a function of total pressure. In the presence of excess NO, relative concentrations of the peroxynitrates were followed in a 420 l reaction chamber as a function of time by means of Longpath IR absorption using a Fourier transform spectrometer. Original data on the unimolecular decomposition rate constants are presented for the peroxynitrates RO2NO2 with R = C6H11, CH3C(O)CH2, C6H5CH2,CH2I, CH3C(O)OC(H)CH3, C6H5OCH2, (CH3), NC(O), C6H2OC(O), and C2H5C(O). Thermal lifetimes at room temperature and atmospheric pressure are very short (in the order of seconds) for substituted methyl peroxynitrates (i.e., R'CH2O2NO2) but rather long for substituted formyl peroxynitrates (i.e., R " C(O)O2NO2). Kinetic data from this and previous work from our laboratory are used to derive structure-stability relationships which allow an estimate of the thermal lifetimes of peroxynitrates from readily available C-13 n.m.r. shift data. (C) 1999 John Wiley & Sons, Inc.

  DOI：

  10.1002/(sici)1097-4601(1999)31:2<127::aid-kin6>3.0.co;2-l
• 作为产物：
  描述：

  环己烷 在 氧气 、 氯 、 二氧化氮 作用下， 生成 cyclohexyl peroxynitrate
  参考文献：
  名称：

  Thermal stability of Peroxynitrates

  摘要：

  Peroxynitrates are thermally unstable intermediates (at ambient temperatures) in the atmospheric degradation of hydrocarbons. In this work, thermal lifetimes of nine peroxynitrates have been measured as a function of temperature and. for two of them, also. as a function of total pressure. In the presence of excess NO, relative concentrations of the peroxynitrates were followed in a 420 l reaction chamber as a function of time by means of Longpath IR absorption using a Fourier transform spectrometer. Original data on the unimolecular decomposition rate constants are presented for the peroxynitrates RO2NO2 with R = C6H11, CH3C(O)CH2, C6H5CH2,CH2I, CH3C(O)OC(H)CH3, C6H5OCH2, (CH3), NC(O), C6H2OC(O), and C2H5C(O). Thermal lifetimes at room temperature and atmospheric pressure are very short (in the order of seconds) for substituted methyl peroxynitrates (i.e., R'CH2O2NO2) but rather long for substituted formyl peroxynitrates (i.e., R " C(O)O2NO2). Kinetic data from this and previous work from our laboratory are used to derive structure-stability relationships which allow an estimate of the thermal lifetimes of peroxynitrates from readily available C-13 n.m.r. shift data. (C) 1999 John Wiley & Sons, Inc.

  DOI：

  10.1002/(sici)1097-4601(1999)31:2<127::aid-kin6>3.0.co;2-l

文献信息

• Chemistry of the Cyclopentoxy and Cyclohexoxy Radicals at Subambient Temperatures
  作者：John J. Orlando、Laura T. Iraci、Geoffrey S. Tyndall

  DOI：10.1021/jp0002648

  日期：2000.6.1

  The Cl-atom initiated oxidation mechanisms of both cyclopentane and cyclohexane have been studied as a function of temperature using an environmental chamber/FTIR technique. The oxidation of cyclohexane leads to the formation of the cyclohexoxy radical, the chemistry of which is characterized by a competition between ring-opening (R5) and reaction with O2 (R6) to form cyclohexanone. The yield of cyclohexanone

  已使用环境室/FTIR 技术研究了环戊烷和环己烷的 Cl 原子引发的氧化机制随温度的变化。环己烷的氧化导致形成环己氧基自由基，其化学特征是开环 (R5) 和与 O2 (R6) 反应形成环己酮之间的竞争。环己酮的产率随着温度的降低而增加，得到的速率系数比 k6/k5 = (1.3 ± 0.3) × 10-27 exp(5550 ± 1100/T) cm3分子-1。开环的能垒估计为 11.5 ± 2.2 kcal/mol。在氯原子引发的环戊烷氧化中形成的环戊氧基自由基的主要命运在此处研究的所有条件下（230-300 K，50-500 Torr O2）都是开环的，在所研究的最低温度下，O2 反应只有很小的贡献。环戊氧基自由基的开环势垒可能小于 10 kcal/mol。