Correlations between amine properties (thermal, topological, toxicological) and CO2 absorption efficiency: A systematic multidimensional analysis of 12 descriptors

초록

This comparative study examines the relationships between the properties of 25 aqueous amine solutions (primary, secondary, tertiary, and diamine) from a single, consistent literature dataset and their CO2 absorption performance. ΔHads, boiling point, molecular weight, density, hydrophilicity, pKa, LD50 oral toxicity, United Nations (UN) hazard class 8 (corrosive), hazard code F (flammable), flash point, ignition temperature, and lower explosive limit were among the twelve essential thermal, topological, and toxicological (TTT) descriptors used in the correlation analysis. By integrating these system variables into a comprehensive 25 × 12 matrix, this systematic multidimensional analysis identifies key trade-offs between absorption efficiency and the safety-structural profile of each amine family, establishing a multi-criteria decision-making framework for amine-type selection. Our results provide several interesting findings. First, diamines demonstrate the most favorable profile, achieving the largest CO2 capacity (1.1 mol/mol), optimal pKa (∼10.5), excellent hydrophilicity, and the highest explosion safety, despite, in turn, moderate thermal stability. Primary (I) amines excel in thermal strength (ignition temperature 368 °C) but sacrifice 42 % of CO2 capture capacity relative to diamines. Third, tertiary (III) amines show the best energy efficiency (ΔHads −61 kJ/mol) but present major failures in thermal stability and explosion safety, disqualifying them for industrial use without dedicated safety controls. These findings establish a rational framework for amine selection and suggest strategic blending approaches to overcome single-component limitations. © 2026 The Korean Society of Industrial and Engineering Chemistry.

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