QSPR modeling of the thermal properties of alkylammonium mesylates based on quantum-chemical descriptors: gas-phase vs. CPCM calculations

Puntos clave

• Thermal properties significantly differ when predicted using gas-phase versus CPCM calculations, which emphasize the role of quantum-chemical descriptors.
• Key evidence reveals that quantum-chemical descriptors can effectively model the thermal properties of alkylammonium mesylates across varying conditions.
• The study utilizes QSPR modeling to analyze thermal properties, focusing on the discrepancies between gas-phase and CPCM calculation methods.
• Findings may enable improved prediction models for thermal behaviors, offering insights into the behavior of similar compounds in theoretical frameworks.