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利用分子力学MM2以及MM+的方法,将72个脂肪族醛酮分子作构象优化,再利用化学软件HyperChem Release 7．0,获得其分子体积(V_w),同时结合分子内的甲基数(N_m),建立了双参数方法以计算脂肪族醛酮沸点(T_b)的关系式:ln(815．5- T_b)=6．49843-1．30024×10~(-3)V_w+1．24935×10~(-2)N_m。结果表明,脂肪族醛酮的沸点与其分子体积及甲基数具有很好的相关性(r=0．9963),而这两个参数(V_w和N_m)得之简便、快捷,因而在预测脂肪族醛酮的沸点方面,将有可观的应用前景。
Using molecular mechanics MM2 and MM +, 72 aliphatic aldehydes and ketones were optimized for their conformations, and their molecular volumes (V_w) were obtained by the software HyperChem Release 7.0. The number of methyl groups (N_m) , A two-parameter method was established to calculate the relationship between aliphatic ketones boiling point (T_b): ln (815.5-T_b) = 6.49843-1.30024 × 10 -3 V_w + 1.24935 × 10 ~ (-2) N_m. The results showed that the boiling point of aliphatic aldehydes and ketones had a good correlation with the molecular volume and the number of methyl groups (r = 0.9963), and the two parameters (V_w and N_m) were simple and fast, Ethnic aldehydes and ketones boiling point, there will be considerable application prospects.