摘要
ＴＥ（ＴｈｅｒｍｏｄｙｎａｍｉｃＰｒｏｐｅｒｔｉｅｓＥｓｔｉｍａｔｉｏｎ）１．０程序是为估算理想气体状态下有机分子（含自由基和部分金属有机分子）的热力学数据而编写。它将Ｂｅｎｓｏｎ的基团加和法程序化，用ＴｕｒｂｏＣ２．０实现，在ＭＳＤＯＳ下运行。本程序只要求使用人在程序提供的集成环境下画出分子的结构示意图，并输入其对称数和镜像异构体数；即可给出该有机分子在２９８Ｋ下的摩尔生成热△Ｈｆ２９８°、熵Ｓ２９８°和３００－１５００Ｋ的摩尔等压热容Ｃｐ°的估算值。如需修订或增补基团贡献值，可直接修改文件Ａ１．ＴＸＴ。使用本程序不要求用户对Ｂｅｎｓｏｎ的基团加和法有清楚了解。
TE 1.0 an acronym for Thermodynamic properties Estimation, is a computer code designed to estimate the ideal gas phase thermodynamic properties automatically for organic molecules and radicals, including some organometallic molecules, where the group additivity principles of Benson is used. This code is written in Turbo C 2.0 for use on machines running under MS DOS. Thermodynamic properties calculated include enthalpy of formation and entropy at 298K and heat capacity from 300-1 500 K. It demands the user only to draw the molecular structure in the integrate environment provided by the program and input its symmetry number and the number of its enantiomer for the code to output the thermodynamic properties. Revising entries to reflect improvements and modifications to the group contribution can be easily done by editing file A1.TXT. Furthermore, this program can be used without special knowledge on the group additivity principle of Benson.
出处
《计算机与应用化学》
CAS
CSCD
1995年第1期63-66,共4页
Computers and Applied Chemistry
基金
国家自然科学基金
国家教委博士点专项基金
关键词
有机化合物
热力学数据
基团加和法
连接表
Group additivity principles, Topological systems, Connection table
