基于1H NMR测定和基团贡献法预测石油馏分的热化学性质

测定了两种原油 2 0个石油馏分的¹H NMR谱和氢、碳元素含量等结构参数 ,以及馏分的燃烧焓、蒸发焓等热化学性质 .假设每个石油馏分仅由CH₃ 、CH₂ 、CH、ACH和C这 5种简单基团构成 ,基于¹H NMR测定和元素分析结果解出石油馏分平均分子结构中的基团数目 ,再用纯有机物的基团贡献法预测石油馏分的燃烧焓、蒸发焓 ,预测值与实验数据吻合良好

THERMOCHEMICAL PROPERTY PREDICTION ON BASIS OF 1 H NMR DETERMINATION FOR PETROLEUM FRACTIONS

Structural parameters, such as ¹ H NMR spectrum, hydrogen and carbon atom contents,for 20 petroleum fractions from two crude oils were determined by using nuclear magnetic resonance (NMR) spectroscopy and elemental analysis.The thermochemical properties,combustion enthalpy and vaporization enthalpy of these fractions were also measured.Each average molecule in the petroleum fraction was supposed to be composed of five simple groups,CH ₃,CH ₂,CH,ACH and C,and the group number was calculated respectively on the basis of the results of ¹ H NMR determination and elemental analysis.Combustion enthalpies and vaporization enthalpies of the investigated fractions were then predicted by the group contribution methods originally for pure organic compounds in the literature.The predictive results were in reasonable agreement with the experimental data.