Packing density is a basic property of substances and acts as one of important decisive factors of service performances. This work focuses upon the determining factors of packing density at the premise of CHON-containing isomers with the same chemical composition. It is found that, for a group of CHON-containing isomers, the molecular densities vary much less than the packing coefficients and packing densities, regardless a significant difference of molecular structure therein. Thus, packing coefficient governs packing density, and strategy based on data analysis for elevating it is proposed, such as the introduction of strong and dense hydrogen bonds and the formation of internal salt. Additionally, , and thus can hardly be considered in energetics. Hopefully, this work will deepen the understanding of packing density and offer a new avenue for designing high energy compounds.

中文翻译：

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堆积系数决定含 CHON 异构体的堆积密度差

堆积密度是物质的基本性质，是使用性能的重要决定因素之一。本工作重点研究在化学成分相同的含 CHON 异构体的前提下堆积密度的决定因素。研究发现，对于一组含CHON的异构体，尽管其分子结构存在显着差异，但分子密度的变化远小于堆积系数和堆积密度的变化。因此，堆积系数决定堆积密度，并提出了基于数据分析的提高堆积系数的策略，例如引入强且致密的氢键以及形成内盐。此外， 、 ，因此在能量学中很难被考虑。希望这项工作能够加深对堆积密度的理解，并为设计高能化合物提供新的途径。