Tris(2-hexadecoxyethyl) borate | 954142-71-3

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: Tris(2-hexadecoxyethyl) borate
• CAS: 954142-71-3
• 化学式: C₅₄H₁₁₁BO₆
• 分子量: 867.283
• InChiKey: LJUGPEHCMHDIRE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.51
• 重原子数：
  61
• 可旋转键数：
  57
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  55.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Tris(2-hexadecoxyethyl) borate 、 sodium perchlorate 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  B-podand complexes with sodium ions: the reaction heats and PM5 semiempirical calculation

  摘要：

  The complexation reactions of two types of tris(oxaalkyl) borates (B-podands with CH3 Or C16H33 terminal groups) with Na+ cations have been studied by calorimetric and PM5 theoretical methods. Both methods provide evidence for formation of the respective complexes with Na+ cations of different stoichiometry. For compounds with short oxaalkyl chains the formation of 1:1 complexes and for compounds with longer oxaalkyl chains the formation of 1:x (x > 1) complexes has been found. The stoichiometry of the complexes estimated from the HOF values of the complexes is in well agreement with the calorimetric results. The structures of the complexes are visualised using semiempirical PM5 method. (C) 2007 Published by Elsevier B.V.

  DOI：

  10.1016/j.molstruc.2006.10.050
• 作为产物：
  描述：

  α-氢化-ω-羟基异十六烷醇聚(氧-1,2-乙烷二基) 、 硼酸 以 not given 为溶剂， 生成 Tris(2-hexadecoxyethyl) borate
  参考文献：
  名称：

  B-podand complexes with sodium ions: the reaction heats and PM5 semiempirical calculation

  摘要：

  The complexation reactions of two types of tris(oxaalkyl) borates (B-podands with CH3 Or C16H33 terminal groups) with Na+ cations have been studied by calorimetric and PM5 theoretical methods. Both methods provide evidence for formation of the respective complexes with Na+ cations of different stoichiometry. For compounds with short oxaalkyl chains the formation of 1:1 complexes and for compounds with longer oxaalkyl chains the formation of 1:x (x > 1) complexes has been found. The stoichiometry of the complexes estimated from the HOF values of the complexes is in well agreement with the calorimetric results. The structures of the complexes are visualised using semiempirical PM5 method. (C) 2007 Published by Elsevier B.V.

  DOI：

  10.1016/j.molstruc.2006.10.050

文献信息

• B-podand complexes with sodium ions: the reaction heats and PM5 semiempirical calculation
  作者：Bogusława Łęska、Radosław Pankiewicz、Oksana Nevecheriya、Volodimir I. Rybachenko、Grzegorz Schroeder、Bogumił Brzezinski

  DOI：10.1016/j.molstruc.2006.10.050

  日期：2007.9

  The complexation reactions of two types of tris(oxaalkyl) borates (B-podands with CH3 Or C16H33 terminal groups) with Na+ cations have been studied by calorimetric and PM5 theoretical methods. Both methods provide evidence for formation of the respective complexes with Na+ cations of different stoichiometry. For compounds with short oxaalkyl chains the formation of 1:1 complexes and for compounds with longer oxaalkyl chains the formation of 1:x (x > 1) complexes has been found. The stoichiometry of the complexes estimated from the HOF values of the complexes is in well agreement with the calorimetric results. The structures of the complexes are visualised using semiempirical PM5 method. (C) 2007 Published by Elsevier B.V.