Hydrogen carbonate;hydrate | 56752-33-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: Hydrogen carbonate;hydrate
• CAS: 56752-33-1
• 化学式: CHO₃*H₂O
• 分子量: 79.0324
• InChiKey: JYYOBHFYCIDXHH-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.94
• 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：
  61.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  硫酸 、 Hydrogen carbonate;hydrate 以 gaseous matrix 为溶剂， 生成 水 、 碳酸 、 氢硫酸盐
  参考文献：
  名称：

  Rate Constants for the Reactions of XO₃^-(H₂O)_n (X = C, HC, and N) and NO₃^-(HNO₃)_n with H₂SO₄:  Implications for Atmospheric Detection of H₂SO₄

  摘要：

  Relative rate constants for the reactions of CO3-(H2O)(n), HCO3-(H2O)(n), NO3-(H2O)(n), and NO3-(HNO3)(n) with H2SO4 have been measured for n = 0-2, 0-2, 0-3, and 0-3, respectively. All rate constants have been found to occur in the ratio expected for the collisional values. This strongly indicates that the reactions proceed at the collision rate, and we assign absolute rate constants on the basis of this assumption. The present results show that all ions previously used for chemical ionization detection of H2SO4 concentrations in the atmosphere react rapidly, as has been previously assumed.

  DOI：

  10.1021/jp971768h
• 作为产物：
  描述：

  二氧化碳 、 Molecular hydrogen;dihydrate 以 水 为溶剂， 生成 Hydrogen carbonate;hydrate
  参考文献：
  名称：

  Chemistry of large hydrated anion clusters X-(H2O)n, O .ltoreq. n .apprxeq. 50 and X = OH, O, O2, and O3. 1. Reaction of carbon dioxide and possible application in understanding of enzymatic reaction dynamics

  摘要：

  The reactions of CO2 with large hydrated anion clusters X-(H2O)n = 0- 59, X = OH, O, O2, and O3, were studied in a fast-flow reactor under thermal conditions. Interesting solvation effects were found in terms of the observed mechanisms and reaction kinetics. Hydration by only a few water molecules makes O2- and O3- very inert to attack by CO2 due to the change in sign of the reaction enthalpy from negative to positive caused by the solvation. In contrast, reactions of hydrated OH- with CO2 are exothermic at all degrees of solvation, and the large discrepancy between the experimentally measured rate constants and the theoretically calculated values, also attributable to solvation, can be explained by a consideration of the reaction kinetics in which the unimolecular dissociation rate constant of the reaction intermediate increases and the intermolecular conversion rate constant decreases at progressively larger cluster sizes. An application of this work is found in contributing to a further understanding of the reaction dynamics of enzymatic hydration of CO2 in biological systems. The present work gives experimental evidence, by bridging the gas and the condensed phase via reactivity studies at different degrees of hydration, to support a proposed mechanism that attributes the enzymatic effect to a decrease in the hydration of OH- by carbonic anhydrase.

  DOI：

  10.1021/ja00018a008

文献信息

• Rate Constants for the Reactions of XO₃^-(H₂O)<i>_n</i> (X = C, HC, and N) and NO₃^-(HNO₃)<i>_n</i> with H₂SO₄:  Implications for Atmospheric Detection of H₂SO₄
  作者：A. A. Viggiano、John V. Seeley、Paul L. Mundis、John S. Williamson、Robert A. Morris

  DOI：10.1021/jp971768h

  日期：1997.10.1

  Relative rate constants for the reactions of CO3-(H2O)(n), HCO3-(H2O)(n), NO3-(H2O)(n), and NO3-(HNO3)(n) with H2SO4 have been measured for n = 0-2, 0-2, 0-3, and 0-3, respectively. All rate constants have been found to occur in the ratio expected for the collisional values. This strongly indicates that the reactions proceed at the collision rate, and we assign absolute rate constants on the basis of this assumption. The present results show that all ions previously used for chemical ionization detection of H2SO4 concentrations in the atmosphere react rapidly, as has been previously assumed.
• Chemistry of large hydrated anion clusters X-(H2O)n, O .ltoreq. n .apprxeq. 50 and X = OH, O, O2, and O3. 1. Reaction of carbon dioxide and possible application in understanding of enzymatic reaction dynamics
  作者：X. Yang、A. W. Castleman

  DOI：10.1021/ja00018a008

  日期：1991.8

  The reactions of CO2 with large hydrated anion clusters X-(H2O)n = 0- 59, X = OH, O, O2, and O3, were studied in a fast-flow reactor under thermal conditions. Interesting solvation effects were found in terms of the observed mechanisms and reaction kinetics. Hydration by only a few water molecules makes O2- and O3- very inert to attack by CO2 due to the change in sign of the reaction enthalpy from negative to positive caused by the solvation. In contrast, reactions of hydrated OH- with CO2 are exothermic at all degrees of solvation, and the large discrepancy between the experimentally measured rate constants and the theoretically calculated values, also attributable to solvation, can be explained by a consideration of the reaction kinetics in which the unimolecular dissociation rate constant of the reaction intermediate increases and the intermolecular conversion rate constant decreases at progressively larger cluster sizes. An application of this work is found in contributing to a further understanding of the reaction dynamics of enzymatic hydration of CO2 in biological systems. The present work gives experimental evidence, by bridging the gas and the condensed phase via reactivity studies at different degrees of hydration, to support a proposed mechanism that attributes the enzymatic effect to a decrease in the hydration of OH- by carbonic anhydrase.