Differential Scanning Calorimetry Evaluation and Orthogonal Projection to Latent Structure Prediction of Thermal Hazards Associated with Five-Membered Aromatic Heterocycles with at Least Two Heteroatoms

IF 3.5 3区化学 Q2 CHEMISTRY, APPLIED

Organic Process Research & Development Pub Date : 2025-08-19 DOI:10.1021/acs.oprd.5c00195

Han Xia*, Qiang Yang*, Syed Tanweer Ahmed, Vishaal Gopalakrishnan, Li Fan, Lou Zhang, Sha Li, Hongwei Yang and Nathan Torpoco,

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引用次数: 0

Abstract

Integration of advanced calorimetric techniques and multivariate analysis software underscores the importance of combining experimental precision with robust analytical tools. In this study, thermal hazards of five-membered aromatic heterocycles with at least two heteroatoms were systematically evaluated using differential scanning calorimetry. The experimental data were used to develop orthogonal projection to latent structure models for predicting potential thermal hazards of these compounds, which provided accurate correlations between experimental data and known thermal behaviors, warranting their application in forecasting onset temperatures and enthalpies of decomposition. These predictive capabilities are crucial tools for understanding thermal hazards and helping to develop mitigating strategies for handling reactive chemicals.

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含有至少两个杂原子的五元芳杂环的差示扫描量热法评价和正交投影对潜在结构的热危害预测

先进的量热技术和多元分析软件的集成强调了将实验精度与强大的分析工具相结合的重要性。本研究采用差示扫描量热法系统地评价了含至少两个杂原子的五元芳香杂环化合物的热危害。利用实验数据建立了用于预测这些化合物潜在热危害的正交投影到潜在结构模型，该模型提供了实验数据与已知热行为之间的准确相关性，保证了其在预测起始温度和分解焓方面的应用。这些预测能力是了解热危害的关键工具，有助于制定处理反应性化学品的缓解策略。

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来源期刊

Organic Process Research & Development 化学-应用化学

CiteScore

6.90

自引率

14.70%

发文量

251

审稿时长

2 months

期刊介绍： The journal Organic Process Research & Development serves as a communication tool between industrial chemists and chemists working in universities and research institutes. As such, it reports original work from the broad field of industrial process chemistry but also presents academic results that are relevant, or potentially relevant, to industrial applications. Process chemistry is the science that enables the safe, environmentally benign and ultimately economical manufacturing of organic compounds that are required in larger amounts to help address the needs of society. Consequently, the Journal encompasses every aspect of organic chemistry, including all aspects of catalysis, synthetic methodology development and synthetic strategy exploration, but also includes aspects from analytical and solid-state chemistry and chemical engineering, such as work-up tools，process safety, or flow-chemistry. The goal of development and optimization of chemical reactions and processes is their transfer to a larger scale; original work describing such studies and the actual implementation on scale is highly relevant to the journal. However, studies on new developments from either industry, research institutes or academia that have not yet been demonstrated on scale, but where an industrial utility can be expected and where the study has addressed important prerequisites for a scale-up and has given confidence into the reliability and practicality of the chemistry, also serve the mission of OPR&D as a communication tool between the different contributors to the field.