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用均根拓扑指数与路径数预测链烷烃的沸点和热力学性质 被引量:21

Predicting Boiling Points and Thermodynamic Properties for Alkanes with a Topological Index of Square Root of Harmonic Average and Numbers of Path
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摘要 以距离矩阵为基础 ,建构调和均根拓扑指数 (K) ,以表征链烷烃分子的大小和分支情况 .85种链烷烃的沸点 (Tb)、标准生成焓 (ΔfHθm)、标准熵 (Sθm)、标准生成自由能 (ΔfGθm)与K及路径数 (P2 ,P3 )的回归方程为 :ln( 793 -Tb) =6 483 46-0 10 0 92K +0 0 0 13 1P2 -0 0 1110P3 ,R =0 9996;-ΔfHθm =62 664 +2 5 3 3 1K +6 5 97P2 -0 678P3 ,R =0 9984;Sθm=170 691+67 42 5K -4 712P2 +5 2 5 1P3 ,R =0 9989;ΔfGθm=-4 5 677+10 0 60K +0 5 5 5P2 +2 3 42P3 ,R =0 993 5 .它们的计算值与相应实验值都非常吻合 .结果表明 ,K对链烷烃具有良好的结构选择性和性质相关性 . A topological index (K) of square root of harmonic average based on the distance matrix, which can be used to characterize the size and branching for alkanes, is derived in this paper. Their regression models between the boiling points (T-b, K), thermodynamic properties such as the standard enthalpies (Delta(f)H(m)(theta), kJ (.) mol(-1)) of formation, the standard entropies (S-m(theta), J (.) mol(-1) (.) K-1), the standard free energies (Delta(f)G(m)(theta), kJ (.) mol(-1)) of formation and K, numbers of path ( such as P-2, P-3) are established as following: (1) In ( 793 - T-b) 6.48346 - 0.10092 K + 0.00131P(2)-0-01110P(3), R=0.9996; (2) -Delta(f)H(m)(theta) = 62.664+25.331K + 6.597P(2) - 0.678 P-3, R=0.9984; (3) S-m(theta) =170.691 + 67.425K - 4.712P(2) + 5.251 P-3, R=0.9989; (4) Delta(f)G(m)(theta)= -45.677 + 10.060K + 0.555P(2) + 2.342P(3), R=0.9935. The calculated values are all obtained in good agreement with experimental data by above models. It is concluded that the novel index bears good structural selectivity and property relativity.
作者 冯长君 王超
出处 《有机化学》 SCIE CAS CSCD 北大核心 2003年第10期1169-1176,共8页 Chinese Journal of Organic Chemistry
基金 江苏省高校自然科学研究 (No .0 2KJB1 50 0 0 8) 江苏省"青蓝工程"科研基金资助项目
关键词 均根拓扑指数 路径数 预测 链烷烃 沸点 热力学性质 topological index of square root of harmonic average number of path alkane boling point thermodynamic property quantitative structure-property relationship
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