3-Dipropoxyphosphoryl-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机膦酸及其衍生物
• 英文名称: 3-Dipropoxyphosphoryl-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
• 英文别名: 3-dipropoxyphosphoryl-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
• 化学式: C₈H₁₇O₉PS₂
• 分子量: 352.3
• InChiKey: NWMBGJPWSDKVRH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  20
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  139
• 氢给体数：
  0
• 氢受体数：
  9

文献信息

• ADDITIVE FOR NONAQUEOUS ELECTROLYTE, NONAQUEOUS ELECTROLYTE, AND ELECTRICITY STORAGE DEVICE
  申请人：Sumitomo Seika Chemicals Co., Ltd.

  公开号：EP2731187A1

  公开（公告）日：2014-05-14

  The present invention aims to provide an additive for a non-aqueous electrolyte solution with excellent storage stability capable of forming a stable SEI on the surface of an electrode to improve cell performance such as a cycle performance, a discharge/charge capacity, and internal resistance, when the additive is used for electrical storage devices such as non-aqueous electrolyte solution secondary cells and electric double layer capacitors. The present invention also aims to provide a non-aqueous electrolyte solution containing the additive for a non-aqueous electrolyte solution and to provide an electrical storage device using the non-aqueous electrolyte solution. The present invention is an additive for a non-aqueous electrolyte solution, comprising a compound that has a structure represented by the formula (1-1) or (1-2): in which A represents CmH(2m-n)Zn, m being an integer of 1 to 6, n being an integer of 0 to 12, and Z representing a substituted or unsubstituted alkyl group, a silyl group, a phosphonic acid ester group, an acyl group, a cyano group, or a nitro group, the compound having a lowest unoccupied molecular orbital energy of -3.0 to 0.4 eV, a standard enthalpy of formation of -220 to -40 kcal/mol, and an enthalpy change with hydrolysis reaction of -5 to 5 kcal/mol.

  本发明旨在提供一种非水电解质溶液添加剂，当该添加剂用于非水电解质溶液二次电池和双电层电容器等蓄电装置时，该添加剂具有优异的储存稳定性，能够在电极表面形成稳定的SEI，从而改善电池性能，如循环性能、放电/充电容量和内阻。本发明还旨在提供一种含有该添加剂的非水电解质溶液，用于非水电解质溶液，并提供一种使用该非水电解质溶液的蓄电装置。本发明是一种用于非水电解质溶液的添加剂，包含一种结构由式（1-1）或（1-2）表示的化合物： 其中 A 代表 CmH(2m-n)Zn，m 为 1 至 6 的整数，n 为 0 至 12 的整数，Z 代表取代或未取代的烷基、硅烷基、膦酸酯基、酰基、氰基或硝基，该化合物的最低未占用分子轨道能为 -3.0至0.4 eV，标准形成焓为-220至-40 kcal/mol，水解反应焓变为-5至5 kcal/mol。