Benzene; compound with GENERIC INORGANIC NEUTRAL COMPONENT | 50412-08-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Benzene; compound with GENERIC INORGANIC NEUTRAL COMPONENT
• 英文别名: Benzene;molecular oxygen；benzene;molecular oxygen
• CAS: 50412-08-3
• 化学式: C₆H₆*O₂
• 分子量: 110.112
• InChiKey: SBGGLBMXNXXXOA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.75
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Benzene; compound with GENERIC INORGANIC NEUTRAL COMPONENT 生成 苯 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Ground-state benzene-oxygen complex

  摘要：

  The Drago-Rose/Benesi-Hildebrand spectrophotometric method has been used to quantify ground-state complex formation between benzene and oxygen in the gas phase at 295 K. Absorption to the benzene-oxygen charge-transfer state was the experimental parameter monitored. Assuming a 1:1 reaction stoichiometry, the data yield a free energy for complex formation (DELTA-G295K) of -1.2 +/- 0.3 kcal/mol and a complex extinction coefficient of 14 +/- 4 cm-1 M-1 at 218 nm. Independent experiments based on Dalton's law of partial pressures, however, indicate that the Drago-Rose/Benesi-Hildebrand results most likely overestimate the stability of the benzene-oxygen complex and that a more accurate DELTA-G value is approximately -0.8 kcal/mol. In an analogous experiment, the methanol-oxygen charge-transfer absorption was quantified in a series of aqueous solutions at 295 K. In this case, the data do not indicate the presence of a weakly bound complex but rather are more consistent with Mulliken's definition of a "contact" complex.

  DOI：

  10.1021/j100173a058
• 作为产物：
  描述：

  苯 在 氧气 作用下， 生成 Benzene; compound with GENERIC INORGANIC NEUTRAL COMPONENT
  参考文献：
  名称：

  Ground-state benzene-oxygen complex

  摘要：

  The Drago-Rose/Benesi-Hildebrand spectrophotometric method has been used to quantify ground-state complex formation between benzene and oxygen in the gas phase at 295 K. Absorption to the benzene-oxygen charge-transfer state was the experimental parameter monitored. Assuming a 1:1 reaction stoichiometry, the data yield a free energy for complex formation (DELTA-G295K) of -1.2 +/- 0.3 kcal/mol and a complex extinction coefficient of 14 +/- 4 cm-1 M-1 at 218 nm. Independent experiments based on Dalton's law of partial pressures, however, indicate that the Drago-Rose/Benesi-Hildebrand results most likely overestimate the stability of the benzene-oxygen complex and that a more accurate DELTA-G value is approximately -0.8 kcal/mol. In an analogous experiment, the methanol-oxygen charge-transfer absorption was quantified in a series of aqueous solutions at 295 K. In this case, the data do not indicate the presence of a weakly bound complex but rather are more consistent with Mulliken's definition of a "contact" complex.

  DOI：

  10.1021/j100173a058

文献信息

• Ground-state benzene-oxygen complex
  作者：Edward A. Gooding、Kelda R. Serak、Peter R. Ogilby

  DOI：10.1021/j100173a058

  日期：1991.10

  The Drago-Rose/Benesi-Hildebrand spectrophotometric method has been used to quantify ground-state complex formation between benzene and oxygen in the gas phase at 295 K. Absorption to the benzene-oxygen charge-transfer state was the experimental parameter monitored. Assuming a 1:1 reaction stoichiometry, the data yield a free energy for complex formation (DELTA-G295K) of -1.2 +/- 0.3 kcal/mol and a complex extinction coefficient of 14 +/- 4 cm-1 M-1 at 218 nm. Independent experiments based on Dalton's law of partial pressures, however, indicate that the Drago-Rose/Benesi-Hildebrand results most likely overestimate the stability of the benzene-oxygen complex and that a more accurate DELTA-G value is approximately -0.8 kcal/mol. In an analogous experiment, the methanol-oxygen charge-transfer absorption was quantified in a series of aqueous solutions at 295 K. In this case, the data do not indicate the presence of a weakly bound complex but rather are more consistent with Mulliken's definition of a "contact" complex.