吸热型碳氢燃料的核磁共振和色谱/质谱分析及热力学性质

Nuclear Magnetic Resonance Determination and Gas Chromatography/Mass Spectrometric Analysis of Endothermic Hydrocarbon Fuels along with Thermodynamic Property Prediction

测定两种吸热型碳氢燃料的1H和13 CNMR谱 ,从NMR等实验数据计算得到平均分子结构参数。以基团贡献法为桥梁 ,总结定量结构 性能关系 ,从NMR结构信息预测了燃料的蒸发焓和燃烧焓 ,与热力学实验结果吻合良好。用GC/MS分析燃料的化学组成 ,检出主要由脂肪烃、芳烃和环烷烃 3类构成的 6 0余种烃类化合物 ,为吸热型碳氢燃料的结构和特性表征以及燃料的开发提供重要信息。

H and 13C nuclear magnetic resonance (NMR) spectra of two kinds of endothermic hydrocarbon fuels were determined. The average structural parameters were obtained by combined 1H and 13C NMR and the experimental relative molecular mass. Quantitative structure-property relations (QSPR) between NMR information and vaporization enthalpy or entropy on the basis of group contribution method were used to predict these thermodynamic properties of endothermic hydrocarbon fuels, which were in good agreement with the experimental data. The chemical constituents in endothermic hydrocarbon fuels were analyzed by gas chromatography/mass spectrometric techniques. About 60 different hydrocarbons including paraffins, naphthenes and aromatics were detected in each endothermic hydrocarbon fuel. These results provide an efficient structural description and a fingerprint of these fuels, which are very useful and important to the development of endothermic hydrocarbon fuels.