N-ethylpyridinium thiocyanate | 51249-28-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N-ethylpyridinium thiocyanate
• 英文别名: 1-Ethylpyridin-1-ium thiocyanate；1-ethylpyridin-1-ium;thiocyanate
• CAS: 51249-28-6
• 化学式: CNS*C₇H₁₀N
• 分子量: 166.247
• InChiKey: IOOUFAPHNUEDFB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.01
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  28.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  吡啶 以 丙酮 、 甲苯 为溶剂， 反应 10.25h， 生成 N-ethylpyridinium thiocyanate
  参考文献：
  名称：

  Role of Alkyl Group in the Aromatic Extraction Using Pyridinium-Based Ionic Liquids

  摘要：

  The performance of N-alkylpyridinium-based ionic liquids with a SCN anion (PylLs) was evaluated for the selective extraction of aromatics from aliphatic hydrocarbons. The aromatic extraction ability of PyILs was greatly enhanced by the presence of a methyl group on the pyridinium ring at the 3- or 4-position, whereas the solubility of the aromatics in the PyILs decreased with increasing the number of methyl groups on the benzene ring. The FT-IR studies revealed that the solubility of an aromatic compound in a PyIL is closely correlated with the degree of aromatic C H bending frequency shift observed during the dissolution of the aromatic compound in the PyIL: the larger the shift, the higher the solubility. The computational calculations on the dispersion interactions between aromatics and PyILs demonstrated that the anion aromatic interaction is much more important than the cation aromatic interaction in determining the aromatic solubility in PyILs, and such anion aromatic interaction can be enhanced by introducing a methyl group at the carbon atom of the pyridinium ring.

  DOI：

  10.1021/jp409117j

文献信息

• Herstellung und Verwendung von ionischen Flüssigkeiten mit Thiocyanat als Anion
  申请人：Solvent Innovation GmbH

  公开号：EP1512460A1

  公开（公告）日：2005-03-09

  Die Erfindung betrifft ionische Flüssigkeiten der allgemeinen Formel [X+][SCN-], ein verbessertes Verfahren zu deren Synthese, sowie deren Verwendung in der Elektrochemie, zur Stofftrennung und in chemischen Reaktionen.

  本发明涉及通式为[X+][SCN-]的离子液体、其合成工艺的改进及其在电化学、物质分离和化学反应中的应用。
• [DE] HERSTELLUNG UND VERWENDUNG VON IONISCHEN FLÜSSIGKEITEN MIT THIOCYANATO-ANIONEN<br/>[EN] PRODUCTION AND USE OF IONIC LIQUIDS CONTAINING THIOCYANATO ANIONS<br/>[FR] PREPARATION ET UTILISATION DE LIQUIDES IONIQUES COMPRENANT DES ANIONS THIOCYANATO
  申请人：SOLVENT INNOVATION GMBH

  公开号：WO2005023422A2

  公开（公告）日：2005-03-17

  Die Erfindung betrifft ionische Flüssigkeiten der allgemeinen Formel [X+] [SCN-], ein verbessertes Verfahren zu deren Synthese, deren Verwendung in der Elektrochemie sowie zur Stofftrennung und in chemischen Reaktionen.
• Role of Alkyl Group in the Aromatic Extraction Using Pyridinium-Based Ionic Liquids
  作者：Min Ji Kim、Seung Hoon Shin、Young Jin Kim、Minserk Cheong、Je Seung Lee、Hoon Sik Kim

  DOI：10.1021/jp409117j

  日期：2013.11.27

  The performance of N-alkylpyridinium-based ionic liquids with a SCN anion (PylLs) was evaluated for the selective extraction of aromatics from aliphatic hydrocarbons. The aromatic extraction ability of PyILs was greatly enhanced by the presence of a methyl group on the pyridinium ring at the 3- or 4-position, whereas the solubility of the aromatics in the PyILs decreased with increasing the number of methyl groups on the benzene ring. The FT-IR studies revealed that the solubility of an aromatic compound in a PyIL is closely correlated with the degree of aromatic C H bending frequency shift observed during the dissolution of the aromatic compound in the PyIL: the larger the shift, the higher the solubility. The computational calculations on the dispersion interactions between aromatics and PyILs demonstrated that the anion aromatic interaction is much more important than the cation aromatic interaction in determining the aromatic solubility in PyILs, and such anion aromatic interaction can be enhanced by introducing a methyl group at the carbon atom of the pyridinium ring.