摘要
16种取代者 X 的相互作用潜力索引国际新闻学会(X)( X=OH ，嘘 NH2 ， Br ， Cl ，我， NO2 ， CN ， CHO ， COOH ， CH3 ， CH=CH2 ， CCH ， Ph ， COCH3 ， COOCH3 )被建议，它从 monosubstituted 的形成价值的试验性的热含量被导出直链的链烷。基于 IPI (X) 和 polarizability 效果索引，一个简单、有效的模型被构造估计 monosubstituted 链烷处方的价值(包括分叉的衍生物) 。现在的模型考虑烷基 R 和取代者的不仅贡献在 R 之间的相互作用的 X 和 X。它的稳定性和预言能力被 leave-one-out 方法的结果证实。与以前的报导研究相比，获得的方程能被用来与更少参数为许多更种 monosubstituted 链烷估计形成的热含量。因此，它为计算被推荐因为 RX。
The interaction potential index IPI（X） of 16 Br, C1, I, NO2, CN, CHO, COOH, CH3, CH： kinds of substituents X （X---OH, SH, NH2, ：CH2, C-CH, Ph, COCH3, COOCH3） were proposed, which are derived from the experimental enthalpies of formation △fHФ （g） values of monosubstituted straight-chain alkanes. Based on the IPI（X） and polarizability effect index, a simple and effective model was constructed to estimate the △fHФ （g） values of monosubstituted alkanes RX （including the branched derivatives）. The present model takes into account not only the contributions of the alkyl R and the substituent X, but also the contribution of the interaction between R and X. Its stability and prediction ability was confirmed by the results of leave-one-out method. Compared with previous reported studies, the obtained equation can be used to estimate enthalpies of formation for much more kinds of monosubstituted alkanes with less parameters. Thus, it is recommended for the calculation of the △fHФ（g） for the RX.
基金
This work was supported by the National Natural Science Foundation of China （No.21072053 and No.20772028） and the Scientific Research Fund of Hunan Provincial Education Department （No.10K025 and No.09C386）.
