| 烷烃的子图表征及沸点的预测 |
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| 引用本文： | 陈刚,曹晨忠,李志良.烷烃的子图表征及沸点的预测[J].湘潭师范学院学报(社会科学版),1998(6). |
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| 作者姓名： | 陈刚 曹晨忠 李志良 |
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| 作者单位： | 湖南大学化学化工学院!长沙，410082，湘潭师范学院化学系!湘潭，411100，湖南大学化学化工学院!长沙，410082 |
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| 基金项目： | 机械部跨世纪学术带头人专项基金 |
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| 摘 要： | 采用新的子图编码来表征烷烃的结构信息，并对十碳以内的全部150科烷烃的沸点进行了建模和预测，取得了良好效果，其拟合方程的相关系数为R=0．9968，标准偏差为S=4．305。
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| 关 键 词： | 分子图 沸点 QSPR烷烃 |
PREOICTION OF BOILING POINTS OF ALKANES BY NOVEL MOLECULARSUBGRAPH |
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| Chen Gang, Cao Chenzhong, Li Zhiliang.PREOICTION OF BOILING POINTS OF ALKANES BY NOVEL MOLECULARSUBGRAPH[J].Journal of Xiangtan Normal University(Social Science Edition),1998(6). |
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| Authors: | Chen Gang Cao Chenzhong Li Zhiliang |
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| Institution: | Chen Gang;; Cao Chenzhong;; Li Zhiliang |
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| Abstract: | A novel coding method based on the molecular graph was developed to describe structure of alkanes. A quantitative relationship exists between the subgraphic code and Physical propertise. As a sample, boiling points of 150 alkanes that are all composed of 1 ~ 10 carbon atoms are estimated with saisfactory results by the above subgraphic code. The results of multivariate linear regression (MLR) are shown as follow: b. p. (K) = 171. 870 - 62. 720x1 12. 680x2 65. 917x3 110- 188x4 142. 224x5 165. 929x6 190.655x7 216. 027x8 246. 014x9 275. 399x10 21. 425x11 26- 801 x12 24. 020x13 20. 452x14 40.362x15 51. 413x16 45. 876x17 52. 075x18 48. 474x19 45. 512x20 81. 129x21 74. 775x22 70. 625x23 73. 788x24 70. 625x25 1206- 179x26, N= 150, R = 0. 9968, S = 4. 305, F = 733. 18 where, N, R S and F are number of Samles, regression Coefficient and residual standand deviation and Ftest, respctively. |
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| Keywords: | molecular graph boiling points QSPR MLR alkanes |
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