Thermodynamic Properties of Organic Compounds

Thermodynamic properties outline the energy and entropy changes that govern the transformation of organic compounds across phases and chemical states. Key parameters such as enthalpy of formation, heat capacity, vapour pressure, sublimation and fusion enthalpies, and Gibbs free energy form the backbone of process design in fields ranging from pharmaceutical crystallisation to sustainable fuel generation. Experimental calorimetry methods—including differential scanning calorimetry, adiabatic and Tian–Calvet calorimetry—are routinely complemented by vapour pressure measurements and thermogravimetric analysis to characterise phase transitions. The advent of group‐additivity algorithms and high‐level quantum‐chemical calculations has greatly enhanced predictive capabilities, enabling the estimation of enthalpies, entropies and free energies for molecules where direct measurement is challenging. Interdisciplinary efforts unite these approaches to deliver coherent thermodynamic descriptions that underpin the conversion of biomass‐derived feedstocks into fuels, the rational design of liquid organic hydrogen carriers, and the optimisation of chemical vapour deposition precursors. This integrated experimental–computational toolkit continues to deepen our understanding of molecular energetics and drives the development of more efficient and sustainable chemical processes.

Research from Nature Portfolio

No recent Nature Portfolio content available.

Thermodynamic Properties of Organic Compounds publication trend

The graph below shows the total number of articles in thermodynamic properties of organic compounds across all publications each year (not limited to Nature Index journals).

Technical terms

Enthalpy: The total heat content of a system at constant pressure, representing the energy required or released during chemical processes or phase changes.

Gibbs free energy: The thermodynamic potential that indicates the spontaneity of a process at constant temperature and pressure; negative values denote thermodynamically favourable reactions.

Vapour pressure: The equilibrium pressure exerted by a vapour above its condensed phase, reflecting a compound’s volatility and driving force for evaporation or sublimation.

Group‐additivity method: A predictive approach that estimates thermochemical properties by summing contributions from predefined molecular fragments.

References

1. Biosynthetic fuels: A marriage of renewable resources and chemical thermodynamics. International Journal of Hydrogen Energy (2024).
2. Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals. Molecules (2017).
3. Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K. Molecules (2021).
4. Comprehensive Thermodynamic Study of Alkyl-Cyclohexanes as Liquid Organic Hydrogen Carriers Motifs. Hydrogen (2023).
5. Metal-Organic Chemical Vapor Deposition Precursors: Diagnostic Check for Volatilization Thermodynamics of Scandium(III) β-Diketonates. Coatings (2023).
6. Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds. Environmental Science Processes & Impacts (2022).