原子特征值 ( Si)被定义为 :Si=ni- 1ki mi( ∑Eij+ hi Ei)。由 Si建构原子特征自相关拓扑指数 ( F )及原子特征连接性指数 ( Y)的公式为 :F =∑( Si· Sj) 0 .5、Y=∑ ( Si·Sj) - 0 .5。它们与 85种链烷烃热力学性质 ( P)的二元线性回归方程为 :P =a + b F +c Y(或 P3) 。 P为标准生成焓、标准熵、标准生成自由能的二元相关指数依次为 0 .9953、0 .9992、0 .9941 ,优于文献方法 The atomic eigenvalue (Si) is defined as: Si = n - 1ki mi (ΣEij + hi Ei). The formula for constructing the atomic autocorrelation topological index (F) and the atomic characteristic connectivity index (Y) from Si is as follows: F = Σ (Si · Sj) 0.5, Y = Σ (Si · Sj) -0.5. The binary linear regression equation of their thermodynamic properties (P) with 85 paraffins is: P = a + b F + c Y (or P3). P is the standard enthalpy of formation, the standard entropy and the standard deviation of free energy of generation are 0.9953, 0.9992 and 0.9941, respectively, which are better than the literature methods