【摘要】 本文提出修正的信息指标T_D,以及由T_D计算二元系过量焓的关系式.利用该关系式,计算了60种不同二元体系的过量焓.计算结果与实验值吻合良好.证明该式不仅可用于一般烃类体系,而且也可用于含有杂原子的体系.南开大学化学系更多还原

【Abstract】 A modified information index I’D in molecular graphs has been developed to predict molar excess enthalpy, HE, of binary mixtures composed by non-electrolytes. The calculated HE values of 60 binary systems compare reasonably well with their corresponding experimental values. It is shown that this approach can be used to evaluate the HE of binary mixtures that contain hetero-atoms as well as those composed by hydrocarbons.更多还原