2-(羟基甲基)-2-[[(1-氧代庚基)氧基]甲基]丙烷-1,3-二基二庚酸酯 | 56158-58-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2-(羟基甲基)-2-[[(1-氧代庚基)氧基]甲基]丙烷-1,3-二基二庚酸酯
• 英文名称: Pentaerythrityl triheptanoate
• 英文别名: [2,2-bis(heptanoyloxymethyl)-3-hydroxypropyl] heptanoate
• CAS: 56158-58-8
• 化学式: C₂₆H₄₈O₇
• 分子量: 472.663
• InChiKey: BXKGEHTYSZRXRV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  33
• 可旋转键数：
  25
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  99.1
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  季戊四醇 、 庚酸 生成 季戊四醇四正庚酸酯 、 2,2-二(羟基甲基)丙烷-1,3-二基二庚酸酯 、 2-(羟基甲基)-2-[[(1-氧代庚基)氧基]甲基]丙烷-1,3-二基二庚酸酯
  参考文献：
  名称：

  Retention Indices and Sorption Enthalpies of Pentaerythritol and С2–С8 Acid Esters on Nonpolar Stationary Phases

  摘要：

  The retention and sorption enthalpy characteristics of 38 pentaerythritol esters of C-2-C(8)carboxylic acids of different structures were determined by gas-liquid chromatography on a nonpolar phase in the temperature range 433.2-563.2 K. The molecular structure was shown to affect the temperature dependence of the retention indices of the esters. The average change in the sorption enthalpy of pentaerythritol tetraesters per CH(2)group is lower in magnitude than the similar contribution for normal alkanes. The excess mixing enthalpy at 298.2 K was evaluated for four fully substituted pentaerythritol esters.

  DOI：

  10.1134/s003602442010009x

文献信息

• Retention Indices and Sorption Enthalpies of Pentaerythritol and С2–С8 Acid Esters on Nonpolar Stationary Phases
  作者：V. V. Emel’yanov、E. L. Krasnykh、S. V. Portnova

  DOI：10.1134/s003602442010009x

  日期：2020.10

  The retention and sorption enthalpy characteristics of 38 pentaerythritol esters of C-2-C(8)carboxylic acids of different structures were determined by gas-liquid chromatography on a nonpolar phase in the temperature range 433.2-563.2 K. The molecular structure was shown to affect the temperature dependence of the retention indices of the esters. The average change in the sorption enthalpy of pentaerythritol tetraesters per CH(2)group is lower in magnitude than the similar contribution for normal alkanes. The excess mixing enthalpy at 298.2 K was evaluated for four fully substituted pentaerythritol esters.