A rapid prediction of the dielectric constants from a wide range of organic compounds is of paramount importance given the pressing need to find alternatives to SF₆, one of the seven greenhouse gases. However, the availability of a universally applicable equation for predicting dielectric constants remains limited. This study endeavors to systematically develop a universal equation for predicting the dielectric constants of gaseous organic molecules in a systematic manner. The reliability of these newly developed equational protocols is evaluated through both quantitative (i.e., root-mean-squared deviation) and qualitative (i.e., Spearman’s rank correlation coefficient) analyses. Equational optimization of the traditionally unreliable Clausius–Mossotti equation highlights the critical role of selecting a suitable variable to be incorporated into an adapted Clausius–Mossotti equation, ultimately enhancing the predictive accuracy. Furthermore, it is revealed that the nature of the chosen variable has a more significant impact on prediction accuracy than the quantity of variables introduced. These findings shed light on the ongoing efforts of developing a dependable protocol for predicting not only dielectric constants but also other vital insulating properties, such as dielectric strength.

中文翻译：

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预测气体分子介电常数的可靠计算协议的合理设计

_{鉴于迫切需要寻找七种温室气体之一的 SF 6}的替代品，快速预测各种有机化合物的介电常数至关重要。然而，用于预测介电常数的普遍适用方程的可用性仍然有限。本研究致力于系统地开发一个通用方程，以系统的方式预测气态有机分子的介电常数。这些新开发的方程协议的可靠性通过定量（即均方根偏差）和定性（即斯皮尔曼等级相关系数）分析进行评估。传统上不可靠的克劳修斯-莫索蒂方程的方程优化凸显了选择合适的变量纳入适应的克劳修斯-莫索蒂方程的关键作用，最终提高了预测准确性。此外，研究表明，所选变量的性质比引入变量的数量对预测精度的影响更显着。这些发现揭示了开发可靠协议的持续努力，该协议不仅可以预测介电常数，还可以预测其他重要的绝缘特性，例如介电强度。