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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme
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Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme

机译：多氯烷烃和烯烃的标准化学热力学性质：修饰的基团加成方案

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摘要

Chlorinated hydrocarbon groups plus non-next-nearest-neighbor interaction terms, which combine with the Benson group additivity method for estimation of thermodynamic properties (△H_f°, S° and C_p(T)(300-1500 K) on multichloro alkanes and alkenes, are developed. New chlorocarbon alkane and alkene Benson-type group values are derived from molecule systems where no chlorines are on the carbon adjacent to the carbon atom bonded to chlorine(s). A set of interaction terms for △H_f°, S°, and C_p(T)(300-1500 K) is derived to account for non-next-nearest-neighbor chlorine-chlorine interactions. These are derived from the experimental thermodynamic property data on 28 chlorinated hydrocarbons species and current hydrocarbon groups. Thermodynamic properties for representative multichloro alkanes and alkenes determined using this modified group additivity scheme are compared with literature data and show good agreement (△H_(f, 298)° = ± 0.29 kcal/mol, S_(298)° = ± 0.68 cal/mol·K). The use of a limited number of interaction groups provides improved accuracy in calculation of thermodynamic properties for multichloro alkanes and alkenes when chlorines are on adjacent carbon atoms. We develop three multichloro Benson groups plus five interaction groups for chloroalkanes, and two groups plus five interaction groups for chloroalkenes. This non-next-nearest-neighbor interaction group approach accounts for 13.6 kcal/mol in standard enthalpy for hexachloroethane and 2.7 cal/mol·K in standard entropy for tetrachloroethylene. The multichloro groups combined with the interaction groups allow estimation of thermodynamic properties (△H_f°, S°, and C_p(T)-(300-1500 K)) on larger multichlorocarbon species, where no thermodynamic property data or accurate estimation techniques are available.
机译：氯化烃基加上非下​​邻邻相互作用项，结合本森基加和法估算多氯烷烃和烯烃的热力学性质（△H_f°，S°和C_p（T）（300-1500 K）新的氯碳烷烃和烯烃的Benson型基团值来自分子系统，在该系统中，与键合到氯原子上的碳原子相邻的碳原子上没有氯，△H_f°，S°的一组相互作用项，并得出C_p（T）（300-1500 K）来说明非最近邻氯-氯相互作用，这是基于对28种氯化烃物种和当前烃基的实验热力学性质数据得出的。代表性的多氯代烷烃和使用这种改进的基团加和方案测定的烯烃与文献数据进行比较，并显示出良好的一致性（△H_（f，298）°=±0.29 kcal / mol，S_（298）°=±0.68 cal / mol· K）。li的使用当氯在相邻的碳原子上时，有限的相互作用基团数可提高计算多氯烷烃和烯烃的热力学性质的准确性。我们开发了三个多氯本森基团和五个针对氯代烷烃的相互作用基团，以及两个基团加上五个针对氯代烯烃的相互作用基团。这种非近邻相互作用基团方法对六氯乙烷的标准焓为13.6 kcal / mol，对四氯乙烯的标准熵为2.7 cal / mol·K。通过多氯基团与相互作用基团的结合，可以估算较大的多氯碳化合物上的热力学性质（△H_f°，S°和C_p（T）-（300-1500 K）），而没有可用的热力学性质数据或准确的估算技术。

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