Predication of Molar Excess Enthalpy from Topological Index

金克新; 姚允斌; 魏东炜

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Predication of Molar Excess Enthalpy from Topological Index

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- Predication of Molar Excess Enthalpy from Topological Index
- CIESC Journal Issue 2, (1988)
- 作者机构：
  
  天津大学化工系,南开大学化学系,南开大学化学系
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：25 April 1988，
  
  Published：25 April 1988
- 稿件说明：
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金克新, 姚允斌, 魏东炜. Predication of Molar Excess Enthalpy from Topological Index[J]. CIESC Journal, 1988, (2).
DOI：

金克新, 姚允斌, 魏东炜. Predication of Molar Excess Enthalpy from Topological Index[J]. CIESC Journal, 1988, (2). DOI：

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

Abstract

A modified information index ID in molecular graphs has been developed to predict molar excess enthalpy

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.

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