phosphoric acid | 1173020-75-1

• 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: phosphoric acid
• CAS: 1173020-75-1
• 化学式: H₃O₄P
• 分子量: 97.9976
• InChiKey: NBIIXXVUZAFLBC-KTAHLDKPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.1
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  五氯化磷 、 水 在 Dowex-50-H+ 作用下， 以 水 为溶剂， 生成 phosphoric acid
  参考文献：
  名称：

  Relationship between Bond Stretching Frequencies and Internal Bonding for [¹⁶O₄]- and [¹⁸O₄]Phosphates in Aqueous Solution

  摘要：

  A normal-mode analysis is used to show that the fundamental stretching frequency, defined as v(2) = (v(s)(2) + n(a)v(a)(2))/(n(a) + 1) where v(s) and v(a) are the symmetric and asymmetric modes, respectively: and n(a) the degeneracy of the asymmetric modes, depends almost entirely on the force constant and reduced mass of a P - O (or P-OH) bond in phosphoric acid or its anions to a good approximation. On the other hand, v(s) or v(a), separately, depend not only on these parameters but also on molecular geometry. Thus, P - O (or P-OH) bond order is more closely related to the fundamental frequency than to the symmetric or asymmetric stretching frequencies. Similar conclusions apply to V - O (or V-OH) bonds in vanadate molecules. The frequencies for the four different P - O bonds and three different P-OH bonds in [O-18(4)] phosphoric acid and its three anions were measured by Raman and FT-IR spectroscopy. The measured values, plus those for [O-16(4)] phosphates, were correlated with P - O Valence bond order, by using a modification of the Hardcastle-Wachs procedure (Hardcastle, F. D.; Wachs, I. J. Phys. Chern. 1991, 95, 5031). The bond order/stretching frequency correlations thus produced are expected to hold accurately over a wide range, for both [O-16] and [O-18] phosphates. Thus, P - O bond order and bond length in phosphates can be determined from vibrational spectra by using the derived bond order/stretching frequency correlation and the bond length/bond order correlation of Brown and Wu (Acta Crystallogr. 1976, B32, 1957). The accuracy;s very high. The error in these relationships is estimated to be within +/-0.04 vu and +/-0.004 Angstrom for bond orders and bond lengths, respectively, as judged by examining the affects of neglecting small terms in normal-mode analysis and by comparisons of derived bond lengths of P - O bonds from frequency data to the results from small-molecule crystallographic data.

  DOI：

  10.1021/jp973314q