本文在前人工作的基础上，提出一种根据分子结构预测饱和烃偏心因子的新方法。
On the basis of predecessors 'work, the author advanced a new method for calculating acentric factors of saturated hydrocarbon according to the molecular structure.
该方法的提出，不仅揭示了有机物闪点与分子结构之间的定量关系，而且为工程上提供了一种预测有机物闪点的新的有效方法。
The proposed model can be used not only to reveal the quantitative relation between flash points and molecular structures but to predict the flash points of organic compounds for chemical engineering.
如果给定对应某未知物的一组候选分子结构，该程序可通过预测质谱的比较来评价这些候选结构。
Given a set of candidate structures for an unknown compound, this program can be used to evaluate each candidate based on a comparison of the predicted and observed spectra.
同时，还探讨了用煤大分子结构异常特征预测煤和瓦斯突出潜在危险性的问题。
At the same time, the author also discusses the question that the hazard of outburst in colliery is predicted by using the abnormal features of the maro-molecular structure of coal.
结果表明所采用的分子结构描述符具有较强的分子结构表达能力，两模型具有良好的估计能力、稳定性和外部预测能力。
The results showed that the structural descriptors were superior in molecular structural representation. The estimated capacity, stability and predictability of the two models were good.
结果表明所采用的分子结构描述符具有较强的分子结构表达能力，两模型具有良好的估计能力、稳定性和外部预测能力。
The results showed that the structural descriptors were superior in molecular structural representation. The estimated capacity, stability and predictability of the two models were good.
应用推荐