m-toluate | 16887-59-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: m-toluate
• 英文别名: m-methylbenzoate；3-methylbenzoate；3-methyl-benzoic acid; deprotonated form；3-methyl-benzoate anion
• CAS: 16887-59-5
• 化学式: C₈H₇O₂
• 分子量: 135.142
• InChiKey: GPSDUZXPYCFOSQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  m-toluate 以 甲醇 为溶剂， 生成 间甲基苯甲酸
  参考文献：
  名称：

  Ka Values of Weak Organic Acids in Protic Solvents Obtained from Their First Hyperpolarizabilities in Solution

  摘要：

  The first hyperpolarizabilities (beta) of some weak aromatic organic acids have been measured in protic solvents by the hyper-Rayleigh scattering (HRS) technique at low concentrations. The measured hyperpolarizability (beta(m)) varies between the two extreme limits: the hyperpolarizability of the acid form (beta(HA)) at the lower side and that of the basic form (beta(A-)) at the higher side. The degree of dissociation (alpha) of the acid in a solvent is related to the measured hyperpolarizability, beta(m), by the following relationship: beta(m)(2)=(1-alpha)beta(HA)(2)+alpha beta(A-)(2). The calculated beta's including solvent effects in terms of an Onsager field do not reproduce the experimentally measured hyperpolarizabilities. Other solvent-induced effects like hydrogen bonding and van der Waals interactions seem to influence the first hyperpolarizability and, thus, indirectly the extent of dissociation of these weak acids in these protic solvents.

  DOI：

  10.1021/j100051a014
• 作为产物：
  描述：

  间甲基苯甲酸 以 甲醇 为溶剂， 生成 m-toluate
  参考文献：
  名称：

  Ka Values of Weak Organic Acids in Protic Solvents Obtained from Their First Hyperpolarizabilities in Solution

  摘要：

  The first hyperpolarizabilities (beta) of some weak aromatic organic acids have been measured in protic solvents by the hyper-Rayleigh scattering (HRS) technique at low concentrations. The measured hyperpolarizability (beta(m)) varies between the two extreme limits: the hyperpolarizability of the acid form (beta(HA)) at the lower side and that of the basic form (beta(A-)) at the higher side. The degree of dissociation (alpha) of the acid in a solvent is related to the measured hyperpolarizability, beta(m), by the following relationship: beta(m)(2)=(1-alpha)beta(HA)(2)+alpha beta(A-)(2). The calculated beta's including solvent effects in terms of an Onsager field do not reproduce the experimentally measured hyperpolarizabilities. Other solvent-induced effects like hydrogen bonding and van der Waals interactions seem to influence the first hyperpolarizability and, thus, indirectly the extent of dissociation of these weak acids in these protic solvents.

  DOI：

  10.1021/j100051a014

文献信息

• Crystal structures, CO₂ adsorption, and dielectric properties of [Cu(<scp>ii</scp>)₂(R-benzoate)₄(pyrazine)]_∞ polymers (R = m-F, 2,3-F₂, m-Cl, and m-CH₃)
  作者：Kiyonori Takahashi、Norihisa Hoshino、Takashi Takeda、Shin-ichiro Noro、Takayoshi Nakamura、Sadamu Takeda、Tomoyuki Akutagawa

  DOI：10.1039/c4dt00258j

  日期：——

  The relationship between the interchain interactions and CO₂ gas adsorption–desorption properties, and dielectric responses under CO₂ desorbed conditions.

  在CO₂脱附条件下，互锁相互作用与CO₂气体吸附-脱附性能以及介电响应之间的关系。
• Ka Values of Weak Organic Acids in Protic Solvents Obtained from Their First Hyperpolarizabilities in Solution
  作者：Paresh Chandra Ray、Puspendu Kumar Das

  DOI：10.1021/j100051a014

  日期：1995.12

  The first hyperpolarizabilities (beta) of some weak aromatic organic acids have been measured in protic solvents by the hyper-Rayleigh scattering (HRS) technique at low concentrations. The measured hyperpolarizability (beta(m)) varies between the two extreme limits: the hyperpolarizability of the acid form (beta(HA)) at the lower side and that of the basic form (beta(A-)) at the higher side. The degree of dissociation (alpha) of the acid in a solvent is related to the measured hyperpolarizability, beta(m), by the following relationship: beta(m)(2)=(1-alpha)beta(HA)(2)+alpha beta(A-)(2). The calculated beta's including solvent effects in terms of an Onsager field do not reproduce the experimentally measured hyperpolarizabilities. Other solvent-induced effects like hydrogen bonding and van der Waals interactions seem to influence the first hyperpolarizability and, thus, indirectly the extent of dissociation of these weak acids in these protic solvents.