A new semi-theoretical equation is suggested for correlation of solid-liquid solubility data with temperature. The (solid + liquid) equilibrium for Terephthaldialdehyde, 4-Nitro-o-phennylenediamine, 2,4-dihydro- 5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one (also named 1-(p-tolyl)-3-methyl-5pyrazolone (PTMP)), 2-Amino-5-methylthiazole and 5-chloro-1-methyl-4-nitroimidazole in 18 solvents is correlated with semi-empirical models at temperatures T = 273.15-318.15 K under a pressure of 101.2 kPa. Moreover, a modified Apelblat model, λh model, Wilson model, NRTL model, new flexible equation as Akbari, Dideban and Farhang model (ADF) and for first time the modified Scatchard-Hildebrand equation were utilized to calculate the experiment values. The performance of both ADF and modified Scatchard-Hildebrand equation have been checked by calculating the solubility data with the AARD% of 1.3808% (for 775 data points) and 0.65% (for 100 data points), respectively. The Wilson model is applied to estimate the mixing Gibbs energy, mixing enthalpy, mixing entropy, activity coefficient (ln γ1∞) and reduced excess enthalpy (H1E, ∞) at infinitesimal concentration were calculated.

中文翻译：

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使用半经验模型，药物化合物的固体中间体在纯有机溶剂中的溶解度。

提出了一个新的半理论方程，用于固液溶解度数据与温度的相关性。对苯二醛，4-硝基邻苯二甲胺，2,4-二氢-5-甲基-2-（4-甲基苯基）-3H-吡唑-3-酮（也称为1-（p -甲苯基）-3-甲基-5吡唑酮（PTMP）），2-氨基-5-甲基噻唑和5-氯-1-甲基-4-硝基咪唑在18°C的温度下与半经验模型相关K在101.2 kPa的压力下。此外，使用改进的Apelblat模型，λh模型，Wilson模型，NRTL模型，新的灵活方程式（如Akbari，Dideban和Farhang模型（ADF））以及首次使用改进的Scatchard-Hildebrand方程来计算实验值。通过计算AARD％分别为1.3808％（对于775个数据点）和0.65％（对于100个数据点）的溶解度数据，检查了ADF和改进的Scatchard-Hildebrand方程的性能。用威尔逊模型估算了无限大浓度下的混合吉布斯能量，混合焓，混合熵，活度系数（lnγ1∞）和降低的过量焓（H1E，∞）。