【摘要】 为改善有机物临界参数估算方法的精度,提出了以化合物的正常沸点T_b、常温比重d、分子量M和分子中原子数N估算临界参数的一组关联式: Tc=a₀+a₁ T_b^k1+a₂ T_b^k1d^k2/M^k3+a₃ Tb^k1d^k4/M^k5 Pc=a₀+a₁x₁+a₁x₂+a₃x₁²+a₄x₂² Vc=a₀+a₁x₁+a₂x₂+a₃x₁²+a₄x₂²其中:X₁=T_b^k1M^k2N^k3d^k4,X₁=T_b^k5M^k6N^k7d^k8,用正交优化法对上述关联式进行参数估值,得出各类有机化合物的关联式参数,用312个有实测临界数值的化合物进行验算,结果表明:本文关联式估算Tc、Pc、Vc的平均误差均比前人估算方法的平均误差大大降低,且计算方便,适用范围广。更多还原

【Abstract】 A set of mathematical models for the estimation of critical constants ( Tc, PC , Vc) of organic compounds has been proposed as follows;In which, T is normal boiling point, M is molecular weight, N is molecular atomic number. The parameters, a0~ a4and K1 ~ K8 estimated by orthogonal design and regression analysis methods, are various with the kinds of organic compounds. The validity of these models has been tested extensively with the experimental data of 312 organic compounds. The calculation A. D. (% ) of Tc, Pc, Vc are 0. 82, 2. 33 ,1. 88 respectively which are obviously lower than those estimated by Lydersen’ s, Joback’ s, MXXC’s and Zhou’ s methods, respectively.更多还原