TITLE:
Experimental Enthalpies of Combustion of Organic Materials and The Correlation with Total Number of Bonds, Their Molecular Surface and Volume Properties
AUTHORS:
Amanda C. Vitello, Howard Mettee, Ganesaratnam K. Balendiran
KEYWORDS:
Combustion Energy, Material Matters, Bomb Calorimeter, Fibrate, Enthalpy Change, Heat, Internal Energy, Bonds, Molecular Properties
JOURNAL NAME:
Journal of Materials Science and Chemical Engineering,
Vol.13 No.7,
July
31,
2025
ABSTRACT: Experimentally determined heats of combustion of 21 random diverse organic materials are measured using traditional oxygen bomb calorimetry, as internal energy difference, ΔU, and enthalpy change, ΔH, reveal trends that correlate with their molecular properties which are calculated from the crystal structures. The R2 values between ΔH and total number of covalent bonds, vdW volume, molecular volume, vdW surface area, molecular surface area, solvent accessible surface area and molecular weight are 0.95, 0.91, 0.91, 0.89, 0.87, 0.85 and 0.79, respectively. Oxygen content of the substances increases, rise of ΔH reflected whereas this pattern breaks down when another element is introduced instead. The linear correlations between ΔU, ΔH and the structure based molecular properties at molecule level described above are not limited, restricted or deviated by the type of elements, H, C, N, O, Cl that make up the materials or molecular class of substance.