n-Butylol-Radikal | 7055-15-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: n-Butylol-Radikal
• 英文别名: 3-hydroxy-1-methyl-propyl
• CAS: 7055-15-4；17118-93-3；19062-98-7；21576-64-7；26232-84-8；38607-52-2；62013-10-9；98795-66-5；98795-68-7；131365-65-6
• 化学式: C₄H₉O
• 分子量: 73.1149
• InChiKey: DBQZVPSKYUCKNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  5
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  甲醇 、 三聚丙烯 在 二叔丁基过氧化物 作用下， 生成 n-Butylol-Radikal
  参考文献：
  名称：

  Absolute rate constants for the addition of hydroxymethyl radicals to alkenes in methanol solution

  摘要：

  AbstractAbsolute rate constants and their temperature dependencies were determined for the addition of hydroxymethyl radicals (CH2OH) to 20 mono‐ or 1,1‐disubstituted alkenes (CH2 = CXY) in methanol by time‐resolved electron spin resonance spectroscopy. With the alkene substituents the rate constants at 298 K (k298) vary from 180 M−1s−1 (ethyl vinylether) to 2.1 middot; 106 M−1s−1 (acrolein). The frequency factors obey log A/M−1s−1 = 8.1 ± 0.1, whereas the activation energies (Ea) range from 11.6 kJ/mol (methacrylonitrile) to 35.7 kJ/mol (ethyl vinylether). As shown by good correlations with the alkene electron affinities (EA), log k298/M−1s−1 = 5.57 + 1.53 · EA/eV (R2 = 0.820) and Ea = 15.86 − 7.38 · EA/eV (R2 = 0.773), hydroxymethyl is a nucleophilic radical, and its addition rates are strongly influenced by polar effects. No apparent correlation was found between Ea or log k298 with the overall reaction enthalpy. © 1995 John Wiley & Sons, Inc.

  DOI：

  10.1002/kin.550270207

文献信息

• Rate Constant Measurements for the Overall Reaction of OH + 1-Butanol → Products from 900 to 1200 K
  作者：Genny A. Pang、Ronald K. Hanson、David M. Golden、Craig T. Bowman

  DOI：10.1021/jp211885p

  日期：2012.3.15

  updated rate constants for 1-butanol and TBHP kinetics that influence the near-first-order OH concentration decay under the present experimental conditions, and this mechanism was used to facilitate the rate constant determination. The current work improves upon previous experimental studies of the title rate constant by utilizing a rigorously generated kinetic model to describe secondary reactions. Additionally

  对于总反应速率常数OH + 1-丁醇→产品是在温度范围900确定为1200ķ从在反射冲击波实验OH浓度时程的测量叔丁基过氧化氢（TBHP）作为OH自由基的快速来源，其中1-丁醇过量。窄线宽激光吸收用于定量OH浓度测量。构建了详细的动力学机制，其中包括在当前实验条件下影响近一阶OH浓度衰减的1-丁醇和TBHP动力学的更新速率常数，并使用该机制促进了速率常数的确定。当前的工作通过利用严格生成的动力学模型描述次级反应，改进了标题速率常数的先前实验研究。此外，当前的工作扩展了文献中有关燃烧相关条件下标题反应的实验数据的温度范围，首次测量值从900 K到1000K。–10  exp（−2505 / T [K]）cm 3分子–1 s –1。讨论了次级反应对整体OH衰减速率的影响，并进行了详细的不确定性分析，得出在1197 K时测得的速率常数为±20％，在925 K时为±23％时得到的整体不确定性。重新