Abstract As important thermodynamic properties, vaporization enthalpy and formation enthalpy were extensively utilized in the chemical industry process and chemical engineering design, environment and agriculture. Based on the concept of norm index proposed by our group previously, a unified QSPR model was built for predicting four properties endpoints for 14 families of organic compounds. Four thermodynamic properties endpoints, including standard vaporization enthalpy ( Δ H v 0 ), standard formation enthalpy in gas state ( Δ H f 0 ( g ) ), standard formation enthalpy in solid state ( Δ H f 0 ( s ) ) and standard formation enthalpy in liquid state ( Δ H f 0 ( l ) ), were involved in the same modelling work. This model has satisfactory fitting effect for four properties endpoints with R2 of 0.967 for Δ H v 0 , R2 of 0.990 for Δ H f 0 ( g ) , R2 of 0.989 for Δ H f 0 ( s ) and R2 of 0.987 for Δ H f 0 ( l ) , respectively. Moreover, the results of internal validation, external validation and applicability domain analysis indicated the good stability and robustness of this model. This work not only calculated vaporization enthalpy and formation enthalpy with the same formula, but also covered gas, solid and liquid phases for formation enthalpy. Satisfying results obtained in the present work suggest that this model and norm indexes have good reliability and generalization.

中文翻译：

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基于规范指数的 QSPR 模型用于预测有机化合物的标准汽化焓和生成焓

摘要 作为重要的热力学性质，汽化焓和生成焓被广泛应用于化工过程和化工设计、环境和农业中。基于本课题组此前提出的范数指数概念，​​建立了统一的QSPR模型，用于预测14族有机化合物的4个性质终点。四个热力学性质的终点，包括标准汽化焓 (Δ H v 0 )、气态标准形成焓 (Δ H f 0 ( g ) )、固态标准形成焓 ( Δ H f 0 ( s ) ) 和标准形成液态焓 ( Δ H f 0 ( l ) ) 参与相同的建模工作。该模型对四个属性端点具有满意的拟合效果，ΔH v 0 的R2为0.967，ΔH f 0 (g)的R2为0.990，Δ H f 0 (s) 的 R2 为 0.989，Δ H f 0 (l) 的 R2 分别为 0.987。此外，内部验证、外部验证和适用域分析的结果表明该模型具有良好的稳定性和鲁棒性。这项工作不仅用相同的公式计算了汽化焓和地层焓，而且涵盖了气、固和液相的地层焓。目前工作中获得的令人满意的结果表明该模型和范数指标具有良好的可靠性和泛化性。这项工作不仅用相同的公式计算了汽化焓和地层焓，而且涵盖了气、固和液相的地层焓。目前工作中获得的令人满意的结果表明该模型和范数指标具有良好的可靠性和泛化性。这项工作不仅用相同的公式计算了汽化焓和地层焓，而且涵盖了气、固和液相的地层焓。目前工作中获得的令人满意的结果表明该模型和范数指标具有良好的可靠性和泛化性。