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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=a_0+a_1 T_b~(k1)+a_2 T_b~(k1)d~(k2)/M~(k3)+a_3 Tb~(k1)d~(k4)/M~(k5) Pc=a_0+a_1x_1+a_1x_2+a_3x_1~2+a_4x_2~2 Vc=a_0+a_1x_1+a_2x_2+a_3x_1~2+a_4x_2~2其中:X_1=T_b~(k1)M~(k2)N~(k3)d~(k4),X_1=T_b~(k5)M~(k6)N~(k7)d~(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。
In order to improve the accuracy of the method for estimating the critical parameters of organic compounds, a set of correlations for estimating the critical parameters based on the normal boiling point T_b, the normal temperature d, the molecular weight M and the number of atoms N in the molecule are proposed: Tc = a_0 + a_1 T_b ~ (k1) + a_2 T_b ~ k1 d ~ k2 / M ~ k3 + a_3 Tb ~ k1 d ~ k4 / M ~ k5 Pc = a_0 + a_1x_1 + a_1x_2 + a_3x_1 ~ 2 + a_4x_2 ~ 2 Vc = a_0 + a_1x_1 + a_2x_2 + a_3x_1 ~ 2 + a_4x_2 ~ 2 Where: X_1 = T_b ~ (k1) M ~ (k2) N ~ (k3) d ~ (k6) N ~ (k7) d ~ (k8), the parameters of the above correlation were estimated by orthogonal optimization method, and the correlation parameters of all kinds of organic compounds were obtained. The calculated values were obtained by using 312 compounds with the measured critical values The results show that the average error of Tc, Pc and Vc estimated by this method is lower than the average error of previous methods, and the calculation is convenient and has a wide range of application.