isocyanic-¹⁸Oacid | 244156-36-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: isocyanic-¹⁸Oacid
• CAS: 244156-36-3
• 化学式: CNO
• 分子量: 44.0177
• InChiKey: HKKDKUMUWRTAIA-YZRHJBSPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.88
• 重原子数：
  3.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  39.37
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  雷酸 、 isocyanic-¹⁸Oacid 以 gas 为溶剂， 生成 氢氰酸 、 氧化亚氮 、 二氧化碳-18O
  参考文献：
  名称：

  Kinetics of the NCO + HCNO Reaction

  摘要：

  The kinetics of the NCO + HCNO reaction were studied using infrared diode laser absorption spectroscopy. The total rate constant was measured to be k(1) = (1.58 +/- 0.20) x 10(-11) cm(3) molecule(-1) s(-1) at 298 K. After detection of products and consideration of secondary chemistry (primarily O + HCNO and CN + HCNO), we conclude that NO + CO + HCN is the major product channel (phi = 0.92 +/- 0.04), with a minor contribution (phi = 0.04 +/- 0.02) from CO2 + HCNN.

  DOI：

  10.1021/jp066036g
• 作为产物：
  描述：

  cyanoxoomethyl radical 、 氧气-18O2 以 gaseous matrix 为溶剂， 生成 carbon dioxide 、 isocyanic-¹⁸Oacid 、 carbon nitride 、 carbon monoxide
  参考文献：
  名称：

  Infrared diode laser study of the kinetics of the NCCO+O2 reaction

  摘要：

  Infrared diode laser spectroscopy was used to probe the kinetics of the NCCO + O-2 reaction. Several NCCO transitions were detected at 1887 - 1890 cm (1), in good agreement with a recent high-level calculation for the nu(2) fundamental vibrational frequency. The total rate constant of the NCCO + O-2 reaction was measured to be (5.2 +/- 0.5) x 10 (13) cm(3) molecule (1) s (1) at 2 Torr pressure of N-2. The NCO + CO2 product channel was detected for the first time by probing (OCO)-O-18-O-16 products from NCCO + O-18(2). The branching ratio for this channel was estimated to be 0.28 +/- 0.06 at 3.2 Torr total pressure. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.cplett.2010.02.029

文献信息

• Kinetics of the CCO + NO and CCO + NO₂ Reactions
  作者：W. David Thweatt、Mark A. Erickson、John F. Hershberger

  DOI：10.1021/jp0304125

  日期：2004.1.1

  The kinetics of the reaction of CCO radicals with NO and NO2 were studied using time-resolved infrared diode laser absorption spectroscopy. The rate constants were determined to be kCCO+NO = (5.36 ± 0.5) × 10-11 and kCCO+NO2 = (6.89 ± 0.5) × 10-11 cm3 molecule-1 s-1 at 298 K. These rate constants have virtually no temperature dependence over the range 298−573 K, with Arrhenius fits given by kCCO+NO

  使用时间分辨红外二极管激光吸收光谱研究了 CCO 自由基与 NO 和 NO2 反应的动力学。在 298 K 时，速率常数确定为 kCCO+NO = (5.36 ± 0.5) × 10-11 和 kCCO+ = (6.89 ± 0.5) × 10-11 cm3 分子-1 s-1。这些速率常数实际上具有在 298−573 K 范围内没有温度依赖性，Arrhenius 拟合由 kCCO+NO = (1.66 ± 0.5) × 10-10 exp[(−337 ± 100)/T] 和 kCCO+ = (8.51 ± 1.5) × 10-11 exp[(−63 ± 80)/T]（误差线代表一个标准偏差）。对 CCO + NO 反应进行产物通道测量。考虑二次化学后，我们得到支化率 φ(CN + CO2) = 0.13 ± 0.05 和 φ(CO + NCO) = 0.87 ± 0.05 在 298