n-Heptane radical | 3474-30-4

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 英文名称: n-Heptane radical
• 英文别名: 2-heptyl radical；sec-heptyl；1-methyl-hexyl；2-Heptyl
• CAS: 3474-30-4
• 化学式: C₇H₁₅
• 分子量: 99.1961
• InChiKey: DOEYHYKYGYGBRH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  7
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  正庚烷 生成 n-Heptane radical
  参考文献：
  名称：

  A study of alkyl radicals in the matrix of polycrystallinen-alkane γ-irradiated at 77 K

  摘要：

  (T)he composition of alkyl radicals (AR) formed by gamma-radiolysis ( T = 77 K) of polycrystalline n-alkanes with different lengths of the carbon chain (C(5), C(7), C(10), C(11), and C(18)) and their polymeric analog (polyethylene) was estimated from the ESR spectra. The ESR spectra of the irradiated n-alkanes are superpositions of the signals from the (H3CCHCH2similar to)-H-. and similar to (CH2CHCH2similar to)-H-. radicals, whose HFS constants with alpha and beta protons as well as the equilibrium conformation are independent of the chain length of the n-alkane molecule. A dependence of the concentration of the radicals on the chain length of n-alkane was found. The absence of the similar to (CH2CH2)-H-. radicals that may arise upon H atom elimination from the Me fragments of the n-alkane molecules is most likely related to the transfer of excitation energy from the Me group to the neighboring methylene fragment and the transformation of the similar to (CH2CH2)-H-. radicals into (H3CCHCH2similar to)-H-. radicals. With account for this, the concentrations of the AR formed were suggested to be proportional to the number of H atoms at the corresponding C atom.

  DOI：

  10.1007/bf02494889

文献信息

• A study of alkyl radicals in the matrix of polycrystallinen-alkane γ-irradiated at 77 K
  作者：S. R. Allayarov、I. M. Barkalov

  DOI：10.1007/bf02494889

  日期：2000.6

  (T)he composition of alkyl radicals (AR) formed by gamma-radiolysis ( T = 77 K) of polycrystalline n-alkanes with different lengths of the carbon chain (C(5), C(7), C(10), C(11), and C(18)) and their polymeric analog (polyethylene) was estimated from the ESR spectra. The ESR spectra of the irradiated n-alkanes are superpositions of the signals from the (H3CCHCH2similar to)-H-. and similar to (CH2CHCH2similar to)-H-. radicals, whose HFS constants with alpha and beta protons as well as the equilibrium conformation are independent of the chain length of the n-alkane molecule. A dependence of the concentration of the radicals on the chain length of n-alkane was found. The absence of the similar to (CH2CH2)-H-. radicals that may arise upon H atom elimination from the Me fragments of the n-alkane molecules is most likely related to the transfer of excitation energy from the Me group to the neighboring methylene fragment and the transformation of the similar to (CH2CH2)-H-. radicals into (H3CCHCH2similar to)-H-. radicals. With account for this, the concentrations of the AR formed were suggested to be proportional to the number of H atoms at the corresponding C atom.