Determination and Correlation of the Solubility of 1,3,5-Trichloro-2,4-dinitrobenzene in 12 Pure Solvents at Temperatures Ranging from 278.15 to 318.15 K

IF 2 3区工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical & Engineering Data Pub Date : 2025-05-20 DOI:10.1021/acs.jced.5c0009110.1021/acs.jced.5c00091

Sha Bai, Xiang Pei, Yunzhang Liu, Yumin Yan, Jiagui Yan, Jianlong Wang* and Lizhen Chen,

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Abstract

1,3,5-Trichloro-2,4-dinitrobenzene (TCDNB) is an important intermediate for the synthesis of the explosive BTF, and its purity directly affects the synthesis and application of BTF. However, there are few reported data on the solubility of TCDNB in the literature. Considering the importance of solubility data in the refining process of TCDNB, the solubility of TCDNB in 12 pure solvents (methanol, ethanol, n-propanol, n-butanol, dichloromethane, trichloromethane, carbon tetrachloride, 1,2-dichloroethane, acetonitrile, acetone, methyl acetate, and ethyl acetate) was determined using the laser dynamic method within the temperature range of 278.15–318.15 K. The solubility data measured in pure solvents were fitted using the Apelblat equation, Yaws equation, van’t Hoff equation, Wilson model, and polynomial empirical equation. The equations and models fitted to the solubility data of TCDNB had an R² mean value of not less than 0.99 and an RMSD close to 0. The RMSD values of the five models were Wilson model (0.1993 × 10^–4) > polynomial empirical equation (0.4657 × 10^–3) > Apelblat equation (0.9736 × 10^–3) > Yaws model (0.9827×10^–3) > van’t Hoff equation (0.1986 × 10^–2). The fitted R² is polynomial empirical (0.9995) > Wilson model (0.9977) > Yaws model (0.9976) > Apelblat equation (0.9976) > van’t Hoff equation (0.9902). Combining RMSD and R², the PE equation and the Wilson model had the best fitting effect. This work provides basic data for further research on TCDNB.

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1,3,5-三氯-2,4-二硝基苯在12种纯溶剂中278.15 ~ 318.15 K溶解度的测定及其相关性

1,3,5-三氯-2,4-二硝基苯（TCDNB）是合成炸药BTF的重要中间体，其纯度直接影响到BTF的合成和应用。然而，文献中很少有关于TCDNB溶解度的报道。考虑到溶解度数据在TCDNB精制过程中的重要性，采用激光动态方法测定了TCDNB在12种纯溶剂（甲醇、乙醇、正丙醇、正丁醇、二氯甲烷、三氯甲烷、四氯化碳、1,2-二氯乙烷、乙腈、丙酮、乙酸甲酯、乙酸乙酯）中的溶解度，温度范围为278.15 ~ 318.15 K。采用Apelblat方程、Yaws方程、van 't Hoff方程、Wilson模型和多项式经验方程拟合纯溶剂中的溶解度数据。拟合TCDNB溶解度数据的方程和模型的R2均值不小于0.99，RMSD接近0。五个模型的RMSD值分别为Wilson模型（0.1993 × 10-4） >；多项式经验方程（0.4657 × 10-3） >；Apelblat方程（0.9736 × 10-3） >；雅司模型（0.9827×10-3） >；范霍夫方程（0.1986 × 10-2）。拟合的R2为经验多项式（0.9995）>；Wilson模型（0.9977）>；雅司模型（0.9976）>；Apelblat方程（0.9976）>；范霍夫方程（0.9902）。结合RMSD和R2， PE方程和Wilson模型拟合效果最好。本工作为进一步研究TCDNB提供了基础数据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical & Engineering Data 工程技术-工程：化工

CiteScore

5.20

自引率

19.20%

发文量

324

审稿时长

2.2 months

期刊介绍： The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.