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。
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.
出处
《湘潭师范学院学报（社会科学版）》
1998年第6期1-5,共5页
Journal of Xiangtan Normal University(Social Science Edition)
基金
机械部跨世纪学术带头人专项基金
关键词
分子图
沸点
QSPR烷烃
molecular graph boiling points QSPR MLR alkanes
