Pyrido<3',2':8,9>fluoranthen | 437-43-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: Pyrido<3',2':8,9>fluoranthen
• 英文别名: Pyrido-3',2':11,12-fluoranthen；Acenaphthyleno[1,2-g]quinoline
• CAS: 437-43-4
• 化学式: C₁₉H₁₁N
• 分子量: 253.303
• InChiKey: NHARQEPAXFACIS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  12.9
• 氢给体数：
  0
• 氢受体数：
  1

文献信息

• Molecule-Based Equation Oriented Reactor Simulation System And Its Model Reduction
  申请人：Aspen Technology, Inc.

  公开号：US20190228843A1

  公开（公告）日：2019-07-25

  A computer-implemented method and system for modeling chemical reaction in a chemical reactor is disclosed. The method and system employ a molecule-based equation-oriented approach. Local-stored pre-estimated thermodynamic properties are generated based on a set of homologous series of compounds defined by the method and system. A set of reaction rate equations is automatically generated in equation-oriented format based on the defined set of homologous series of compounds, a system-defined set of permissible reactions, system-defined properties of the reactor compounds, and the locally-stored pre-estimated thermodynamic properties. The automatically generated set of reaction rate equations forms the model of chemical reactions in the chemical reactor.