Abstract Cyclic hydrocarbons with desirable melting points are attractive candidates as liquid fuels such as jet fuels due to the presence of high strain energy in some derivatives but available predictive methods may give large deviations for their melting points. A simple model is introduced for reliable prediction of melting points of cyclic hydrocarbons with complex molecular structures, isomers and stereoisomers that include cyclic alkane, alkene and/or alkyne, cage molecules, bridged cyclic and multicyclic hydrocarbon structures. It is based on the number of carbon atoms and two correction terms that correspond to increasing and decreasing values of the melting point resulting from specific structural parameters. Experimental data of melting points for 297 cyclic hydrocarbons were collected from different sources where data of 136 and 161 molecules are used as training and test sets, respectively. The calculated outputs of both training and test sets for the new model are compared with one of the best predictive methods. The values of average absolute deviation (AAD) of the training set for the new and comparative models are 21.0 and 52.1 K, respectively. Meanwhile, the values of AAD of the test set for these models are also 23.8 and 40.6 K, respectively. Further statistical parameters also confirm the higher reliability of the new model.

中文翻译：

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用于评估含有复杂分子结构、异构体和立体异构体的环烃熔点的可靠模型

摘要 由于某些衍生物中存在高应变能，具有理想熔点的环烃是液体燃料（例如喷气燃料）的有吸引力的候选物，但可用的预测方法可能会给出它们熔点的较大偏差。引入了一个简单的模型，用于可靠预测具有复杂分子结构、异构体和立体异构体（包括环烷烃、烯烃和/或炔烃、笼分子、桥环和多环烃结构）的环烃的熔点。它基于碳原子数和两个校正项，对应于由特定结构参数导致的熔点增加和减少值。从不同来源收集了 297 个环烃的熔点实验数据，其中 136 个和 161 个分子的数据分别用作训练和测试集。将新模型的训练集和测试集的计算输出与最佳预测方法之一进行比较。新模型和比较模型的训练集的平均绝对偏差 (AAD) 值分别为 21.0 和 52.1 K。同时，这些模型的测试集的 AAD 值也分别为 23.8 和 40.6 K。进一步的统计参数也证实了新模型的更高可靠性。新模型和比较模型的训练集的平均绝对偏差 (AAD) 值分别为 21.0 和 52.1 K。同时，这些模型的测试集的 AAD 值也分别为 23.8 和 40.6 K。进一步的统计参数也证实了新模型的更高可靠性。新模型和比较模型的训练集的平均绝对偏差 (AAD) 值分别为 21.0 和 52.1 K。同时，这些模型的测试集的 AAD 值也分别为 23.8 和 40.6 K。进一步的统计参数也证实了新模型的更高可靠性。