cyclohexaphosphoric acid | 18694-07-0

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 非金属氧阴离子化合物
• 英文名称: cyclohexaphosphoric acid
• 英文别名: cyclohexaphosphate acid；hexametaphosphoric acid；l'acide cyclohexaphosphorique (Fr.)；hexametaphosphate；Metaphosphoric acid (H6P6O18)；2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide
• CAS: 18694-07-0
• 化学式: H₆O₁₈P₆
• 分子量: 479.879
• InChiKey: SZGVJLCXTSBVKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.6
• 重原子数：
  24
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  279
• 氢给体数：
  6
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  cyclohexaphosphoric acid 、 4-氯-2-甲基苯胺 以 乙醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  新型有机环六磷酸盐的合成、结构分析、Hirshfeld 表面、光谱表征和体外抗氧化活性

  摘要：

  摘要 在常温常压条件下合成了新型杂化[4-Cl-2-(CH3)C6H3NH3]6P6O18·2H2O。单晶X射线衍射研究用于鉴定其结构。它揭示了这种有机环六磷酸盐在 P 1 ¯ 三斜空间群中结晶，a = 10.41 (10) A b = 10.94 (7) A, c = 15.45 (10) A, α = 77.37 (8), β = 89.75 ( 8)°, γ = 61.69 (7)°, V = 1501 (2) A3 and Z = 1. 在晶体骨架中，三维（3D）结构的组装是通过分子间氢键和范德华相互作用形成的. 进行光谱表征以阐明结构（UV-Vis、FTIR、31P MAS-NMR和荧光特性）。在氩气氛下通过TG-DTA图研究热稳定性。此外，进行了 3-D Hirshfeld 表面与 2-D 指纹图的结合。还评估了该化合物的抗氧化活性；进行了四项体外测试，1,1-二苯基-2-苦基肼

  DOI：

  10.1016/j.molstruc.2017.10.031
• 作为产物：
  描述：

  lithium cyclo-hexaphosphate hexahydrate 在 ion exchange resin 作用下， 以 水 为溶剂， 生成 cyclohexaphosphoric acid
  参考文献：
  名称：

  环六磷酸铯锂二水合物的合成及晶体结构

  摘要：

  摘要 Cs 3 Li 3 P 6 O 18 2H 2 O 是三斜晶系，PT，Z = 1，晶胞尺寸如下：a = 7.938 (2), b = 7.674 (2), c = 9.556 (2), α = 113.39 (4), β = 93.83 (4), γ = 83.00 (4)。使用 4,576 次反射确定晶体结构，最终 R 值为 0.022。这种新的环六磷酸盐的原子排列表现出影响阳离子和水分子的几种不寻常的无序特征。

  DOI：

  10.1016/0025-5408(95)00072-0
• 作为试剂：
  描述：

  对乙氧基苯胺 在 cyclohexaphosphoric acid 作用下， 以 乙醇 、 水 为溶剂， 以62%的产率得到[4-CH3CH2OC6H4NH3]6P6O18
  参考文献：
  名称：

  Synthesis, Structure, and Characterization of a New Cyclohexaphosphate [4-CH₃CH₂OC₆H₄NH₃]₆P₆O₁₈.8H₂O

  摘要：

  Chemical preparation, X-ray characterization, IR spectroscopy, and thermal analysis of a new cyclohexaphosphate, [4-CH3CH2OC6H4NH3](6)P(6)O(18 center dot)8H(2)O, are reported. The atomic arrangement can be described by layers formed by cyclohexaphosphate anions P6O186- and water molecules connected by hydrogen bonds (O-H center dot center dot center dot O). These inorganic layers are developed around bc planes at x = 0 and are interconnected by the H-bonds created by ammonium groups of organic cations. All the hydrogen bonds, the van der Waals contacts, and electrostatic interactions between the different entities give rise to a three-dimensional network in the structure and add stability to this compound. The thermal behavior and the IR spectroscopic studies of this new cyclohexaphosphate are discussed.

  DOI：

  10.1080/10426507.2010.494645

文献信息

• Chemical preparation, thermal behavior and crystal structure of calcium-cesium cyclohexaphosphate dihydrate
  作者：S. Abid、M. Rzaigui

  DOI：10.1016/0025-5408(96)00115-8

  日期：1996.10

  Abstract Chemical preparation and crystal structure are given for a new monovalent-divalent cation cyclohexaphosphate. This compound is monoclinic P21/c with the following unit cell parameters: a = 9.087(2), b = 12.246(4), c = 9.895(4) A , β = 116.98(2) °, Z = 2, V = 981(1) A3, and Dx = 2.897 g · cm−3. The atomic arrangement can be described as successive wide layers made by the P6O18 ring anions and

  摘要 给出了一种新的一价-二价阳离子环六磷酸盐的化学制备方法和晶体结构。该化合物是单斜 P21/c，具有以下晶胞参数：a = 9.087(2), b = 12.246(4), c = 9.895(4) A , β = 116.98(2) °, Z = 2, V = 981(1) A3，Dx = 2.897 g·cm−3。原子排列可以描述为由 P6O18 环阴离子构成的连续宽层，并由 CaO6 和 CsO8 多面体和氢键互连。对于 6263 次独立反射，晶体结构的最终 R 值为 0.032。通过与红外吸收光谱和 X 射线衍射实验进行比较，研究和解释了热行为。
• Structural Characterization of a Series of Cyclohexaphosphates: Ca2M2P6O18·6H2O (M= K, Tl, Rb)
  作者：S. Abid、M. Rzaigui

  DOI：10.1006/jssc.1996.0342

  日期：1996.11

  Three new cyclohexaphosphates with the general formula Ca2M2P6O18·6H2O (M= K, Tl, Rb) are reported. They crystallize with monoclinic unit cells and are isotopic. As an example the parameters of Ca2K2P6O18·6H2O area= 7.266(1),b= 11.833(2),c= 12.300(2) Å, β = 103.17(1)°,Z= 2,P21/n,V= 1030(3) Å3, and Dx = 2.387 g cm−3. Crystal structure of this phase was determined using 6292 independent reflections with

  报道了三种新的通式为Ca 2 M 2 P 6 O 18 ·6H 2 O（M = K，Tl，Rb）的环六磷酸盐。它们与单斜晶胞一起结晶，并且是同位素。作为一个例子Ca的参数2 ķ 2 P 6 ø 18 ·6H 2的O一个= 7.266（1），b = 11.833（2），C ^ = 12.300（2）埃，β= 103.17（1）°，ž = 2，P 2 1 / ñ，V = 1030（3）3，和DX =2.387克厘米−3。该阶段的晶体结构是使用6292次独立反射确定的，最终R = 0.025。可以将原子排列描述为包含水键合的P 6 O 18阴离子以及Ca 2+和K +阳离子沿（1、0、1）方向交替的褶皱层。描述了通过X射线衍射，IR吸收和TA的合成和表征。
• Synthesis, Structure, and Physicochemical Studies of Hexakis (5-Chloro-2,4-dimethoxyanilinium)cyclohexaphosphate Tetrahydrate
  作者：R. Bel Haj Salah、L. Khedhiri、C. Ben Nasr、M. Rzaigui、F. Lefebvre

  DOI：10.1080/10426500902870579

  日期：2010.2.23

  The physicochemical properties of a new organic cyclohexaphosphate, [5-Cl-2,4-(OCH3)2C6H2-NH3]6P6O18·4H2O, are discussed on the basis of an X-ray crystal structure investigation. This compound crystallizes in the monoclinic space group C2/c, with cell parameters a = 37.987(7) Å, b = 13.125(4) Å, c = 14.331(5) Å, β = 98.21(3)°, Z = 4, V = 7072(3) Å3. Its crystal structure is determined and refined to

  在 X 射线晶体结构研究的基础上讨论了一种新的有机环六磷酸盐 [5-Cl-2,4-(OCH3)2C6H2-NH3]6P6O18·4H2O 的物理化学性质。该化合物在单斜空间群 C2/c 中结晶，晶胞参数 a = 37.987(7) Å, b = 13.125(4) Å, c = 14.331(5) Å, β = 98.21(3)°, Z = 4 , V = 7072(3) Å3。对于 5223 次独立反射，它的晶体结构被确定并精炼为最终的 R = 0.058。原子排列可以描述为由 P6O18 环阴离子和水分子构成的层状组织。在这些层之间，有机基团位于与 P6O18 环的氧原子和水分子形成氢键的位置。两个相邻有机阳离子环之间的分子间 π-π 堆积相互作用有助于建立晶体堆积。固体 31P MAS-NMR 光谱与 X 射线结构一致。从头算计算允许将三个磷信号归因于独立的晶体学位点。该化合物的特征
• Structural characterization, AC conductivity, optical properties and biochemical study of a new hybrid phosphate: Scavenger of free radicals
  作者：Ramzi Fezai、Hanene Hemissi、Ali Mezni、Mohamed Rzaigui

  DOI：10.1016/j.molstruc.2017.09.011

  日期：2017.12

  Abstract Single crystal of the hybrid compound [p-(F)C6H4NH3]6P6O18·2H2O has been grown with sizes up to 0.65 × 0.45 × 0.3 mm3 by the slow evaporation method. The crystal structure of this material was determined by single crystal X-ray diffraction. It crystallizes in the triclinic space group P 1 ¯ with the lattice parameters a = 10.16(3) A, b = 15.87(3) A, c = 16.36(4) A, α = 80.93(2)°, β = 85.92(18)°

  摘要 杂化化合物 [p-(F)C6H4NH3]6P6O18·2H2O 的单晶已通过慢蒸发法生长到 0.65 × 0.45 × 0.3 mm3 的尺寸。这种材料的晶体结构是通过单晶 X 射线衍射确定的。它在三斜空间群 P 1 ¯ 中结晶，晶格参数 a = 10.16(3) A, b = 15.87(3) A, c = 16.36(4) A, α = 80.93(2)°, β = 85.92( 18)°, γ = 85.31(2)°, V = 2591.1(12) A3 和 Z = 2。它的晶体结构是平行于 (a, c) 平面的交替无机和有机层的堆积。结构的内聚力基本上由氢键网络以及静电和范德华相互作用以及 F…F 相互作用来确保，以增加 3D 网络的稳定性。讨论了相对于胺基团的对位取代基的性质对所得结构和其他研究性质的影响。晶体对称性由 31 P MAS-NMR 证实。此外，还给出了红外特性
• Preparation and structure of a series of cyclohexaphosphates: M(p-CH3C6H4NH3)4P6O18·8H2O (M = Cd, Co, Zn, and Cu)
  作者：S. Abid、M. Rzaigui、M. Bagieu-Beucher

  DOI：10.1016/s0025-5408(00)00394-9

  日期：2000.9

  Four new cyclohexaphosphates with the general formula M(p-CH3C6H4NH3)(4)P6O18. 8H(2)O (M: Cd, Co, Zn, and Cu) are reported. They crystallize with triclinic unit cells and are isotopic. As an example, we give the parameters of Cd(p-CH3C6H4NH3)(4)P6O18. 8H(2)O: a = 13.834(2), b = 9.974(2), c = 9.134(1) Angstrom, alpha = 108.12(1), beta = 91.93(1), gamma = 93.45(1)degrees, Z = 1, P (1) over bar, V = 1193.9(6) Angstrom (3), and D-x = 1.618 g.cm(-3). The crystal structure was determined using 5214 independent reflections with a final R = 0.027. The atomic arrangement can be described as layers built up by P6O186-, ring anions, Cd cations, and water molecules, parallel to the (100) planes. Organic cations are located between these layers. (C) 2001 Elsevier Science Ltd. All rights reserved.