过氧丙酰硝酸酯 | 5796-89-4

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 中文名称: 过氧丙酰硝酸酯
• 中文别名: 5-羰基-DL-脯氨酸,混合物和DL-赖氨酸(1:1)
• 英文名称: peroxypropionyl nitrate
• 英文别名: nitro propaneperoxoate
• CAS: 5796-89-4
• 化学式: C₃H₅NO₅
• 分子量: 135.076
• InChiKey: TXINBPKSWKFMNB-UHFFFAOYSA-N

物化性质

• 沸点：
  248.72°C (rough estimate)
• 密度：
  1.8309 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  过氧丙酰硝酸酯 17.85~46.85 ℃ 、100.0 kPa 条件下， 生成 peroxypropionyl radical
  参考文献：
  名称：

  Thermal stability of Peroxynitrates

  摘要：

  Peroxynitrates are thermally unstable intermediates (at ambient temperatures) in the atmospheric degradation of hydrocarbons. In this work, thermal lifetimes of nine peroxynitrates have been measured as a function of temperature and. for two of them, also. as a function of total pressure. In the presence of excess NO, relative concentrations of the peroxynitrates were followed in a 420 l reaction chamber as a function of time by means of Longpath IR absorption using a Fourier transform spectrometer. Original data on the unimolecular decomposition rate constants are presented for the peroxynitrates RO2NO2 with R = C6H11, CH3C(O)CH2, C6H5CH2,CH2I, CH3C(O)OC(H)CH3, C6H5OCH2, (CH3), NC(O), C6H2OC(O), and C2H5C(O). Thermal lifetimes at room temperature and atmospheric pressure are very short (in the order of seconds) for substituted methyl peroxynitrates (i.e., R'CH2O2NO2) but rather long for substituted formyl peroxynitrates (i.e., R " C(O)O2NO2). Kinetic data from this and previous work from our laboratory are used to derive structure-stability relationships which allow an estimate of the thermal lifetimes of peroxynitrates from readily available C-13 n.m.r. shift data. (C) 1999 John Wiley & Sons, Inc.

  DOI：

  10.1002/(sici)1097-4601(1999)31:2<127::aid-kin6>3.0.co;2-l
• 作为产物：
  描述：

  丙醛 在 Nitrate 作用下， 24.84 ℃ 、101.32 kPa 条件下， 生成 过氧丙酰硝酸酯
  参考文献：
  名称：

  过氧酰基硝酸盐（nPANs）的红外吸收截面

  摘要：

  使用环境室/ FTIR吸收系统，已在中红外范围（700-2050 cm -1）中测量了室温（298±3 K）下硝酸过氧酰硝酸酯（nPANs）的吸收光谱。nPAN作为与醛的NO 3自由基反应的主要产物原位生成。两个峰值吸收截面和集成带强度在peroxypropionyl硝酸盐主吸收带（PPN），过氧ñ -丁酰基硝酸盐（PnBN），过氧Ñ -valeryl硝酸盐（PnVN），peroxyacryloyl硝酸盐（APAN）和peroxycrotonyl硝酸盐（CPAN）光谱是从定量实验室测量中得出的。将结果与可用的文献数据进行比较，在这些情况下，可以观察到很好的一致性。

  DOI：

  10.1016/j.cplett.2008.10.020

文献信息

• Photolysis of <i>n</i>-Propyl Formate in the Presence of O₂ and NO₂: Peroxy Formyl Propyl Nitrate CH₃CH₂CH₂OC(O)OONO₂ Synthesis and Characterization
  作者：Jesús A. Vila、Gustavo A. Argüello、Fabio E. Malanca

  DOI：10.1021/acs.jpca.5b11313

  日期：2016.1.21

  of formic acid, carbon dioxide, dicarbonylic products, nitrates, peroxy propionyl nitrate (CH3CH2C(O)OONO2, PPN), and a new peroxynitrate, peroxy formyl propyl nitrate (CH3CH2CH2OC(O)OONO2, PFPN). To characterize bulk quantities of the PFPN, its synthesis was carried out by the photolysis of mixtures of CH3CH2CH2OC(O)H, NO2, Cl2, and O2. After purification, its infrared spectrum and thermal stability

  研究了在NO 2存在下甲酸正丙酯（由氯原子引发）的光氧化作用，并鉴定了产物。Cl原子对分子的攻击发生在四个位置，导致形成甲酸，二氧化碳，二羰基产物，硝酸盐，过氧丙酰硝酸盐（CH 3 CH 2 C（O）OONO 2，PPN）和新的过氧硝酸盐，过氧甲酰基丙基硝酸硝酸酯（CH 3 CH 2 CH 2 OC（O）OONO 2，PFPN）。为了表征大量的PFPN，通过光分解CH 3 CH 2 CH 2的混合物进行合成OC（O）H，NO 2，Cl 2和O 2。纯化后，测定其红外光谱和热稳定性。主要的红外吸收带及其对应的横截面为796、1219、1302、1741和1831 cm –1（分别为1.16、3.11、0.88、2.42和1.34×10 –18 cm 2 molec –1）。研究了热分解与298 K下6.0至1000 mbar压力之间的关系，并在9.0至1000 mbar的总压力下确定了293至304
• Grosjean, Daniel; Grosjean, Eric; Williams, Edwin L., Israel Journal of Chemistry, 1994, vol. 34, # 3, p. 365 - 373
  作者：Grosjean, Daniel、Grosjean, Eric、Williams, Edwin L.

  DOI：——

  日期：——
• NAKANISHI, MOTOHARU;MATSUURA, AKIYOSHI;WATANABE, IKUO, TAJKI OSEHN GAKKAJSI, 24,(1989) N, S. 152-159
  作者：NAKANISHI, MOTOHARU、MATSUURA, AKIYOSHI、WATANABE, IKUO

  DOI：——

  日期：——
• Thermal stability of Peroxynitrates
  作者：F. Kirchner、A. Mayer-Figge、F. Zabel、K. H. Becker

  DOI：10.1002/(sici)1097-4601(1999)31:2<127::aid-kin6>3.0.co;2-l

  日期：——

  Peroxynitrates are thermally unstable intermediates (at ambient temperatures) in the atmospheric degradation of hydrocarbons. In this work, thermal lifetimes of nine peroxynitrates have been measured as a function of temperature and. for two of them, also. as a function of total pressure. In the presence of excess NO, relative concentrations of the peroxynitrates were followed in a 420 l reaction chamber as a function of time by means of Longpath IR absorption using a Fourier transform spectrometer. Original data on the unimolecular decomposition rate constants are presented for the peroxynitrates RO2NO2 with R = C6H11, CH3C(O)CH2, C6H5CH2,CH2I, CH3C(O)OC(H)CH3, C6H5OCH2, (CH3), NC(O), C6H2OC(O), and C2H5C(O). Thermal lifetimes at room temperature and atmospheric pressure are very short (in the order of seconds) for substituted methyl peroxynitrates (i.e., R'CH2O2NO2) but rather long for substituted formyl peroxynitrates (i.e., R " C(O)O2NO2). Kinetic data from this and previous work from our laboratory are used to derive structure-stability relationships which allow an estimate of the thermal lifetimes of peroxynitrates from readily available C-13 n.m.r. shift data. (C) 1999 John Wiley & Sons, Inc.
• Infrared absorption cross-sections for peroxyacyl nitrates (nPANs)
  作者：E. Monedero、M.S. Salgado、F. Villanueva、P. Martín、I. Barnes、B. Cabañas

  DOI：10.1016/j.cplett.2008.10.020

  日期：2008.11

  peroxypropionyl nitrate (PPN), peroxy-n-butyryl nitrate (PnBN), peroxy-n-valeryl nitrate (PnVN), peroxyacryloyl nitrate (APAN) and peroxycrotonyl nitrate (CPAN) spectra have been derived from quantitative laboratory measurements. Results are compared with literature data when available and in those cases, a good agreement is observed.

  使用环境室/ FTIR吸收系统，已在中红外范围（700-2050 cm -1）中测量了室温（298±3 K）下硝酸过氧酰硝酸酯（nPANs）的吸收光谱。nPAN作为与醛的NO 3自由基反应的主要产物原位生成。两个峰值吸收截面和集成带强度在peroxypropionyl硝酸盐主吸收带（PPN），过氧ñ -丁酰基硝酸盐（PnBN），过氧Ñ -valeryl硝酸盐（PnVN），peroxyacryloyl硝酸盐（APAN）和peroxycrotonyl硝酸盐（CPAN）光谱是从定量实验室测量中得出的。将结果与可用的文献数据进行比较，在这些情况下，可以观察到很好的一致性。