6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione compound with triethylamine (1:1) | 1260851-24-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione compound with triethylamine (1:1)
• CAS: 1260851-24-8
• 化学式: C₆H₁₅N*C₁₀H₁₁F₇O₂
• 分子量: 397.377
• InChiKey: XIJZITMEVISQDK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.74
• 重原子数：
  26.0
• 可旋转键数：
  7.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  37.38
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  2,2-二甲基-6,6,7,7,8,8,8-七氟-3,5-辛二酮 、 三乙胺 以 乙腈 为溶剂， 生成 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione compound with triethylamine (1:1)
  参考文献：
  名称：

  In Silico Design of New Ionic Liquids Based on Quantitative Structure−Property Relationship Models of Ionic Liquid Viscosity

  摘要：

  This work is devoted to establishing a quantitative structure-property relationship (QSPR) between the chemical structure of ionic liquids (ILs) and their viscosity followed by computer-aided design of new ILs possessing desirable viscosity. The modeling was performed using back-propagation artificial neural networks on a set of 99 ILs at 25 degrees C, covering a large viscosity range from 3 to 800 cP. The ISIDA fragment descriptors were used to encode molecular structures of Its. These models were first validated on 23 new Its from Solvionic company and then used to predict the viscosity of three new ILs which then have been synthesized and tested. The models display high predictive performance in external 5-fold cross validation: determination coefficients R-2 > 0.73 and absolute mean root mean square error < 70 cP. For three ILs synthesized and tested in this work, predicted viscosities are in good qualitative agreement with the experimentally measured ones.

  DOI：

  10.1021/jp107868w