Thermodynamic & Transport Properties Databases
Note: This page provides links to open-access databases and libraries containing thermodynamic properties and transport coefficients for chemical species. These resources are essential for detailed chemistry kinetics calculations.
Thermodynamic Databases
NASA ThermoBuild
Polynomial DataNASA polynomial coefficients for species thermodynamic properties (NASA 7-coefficient and 9-coefficient formats). Essential for combustion kinetics calculations.
Coverage: Thousands of chemical species, temperature ranges from 298 K to 6000 K
Cantera Library →GRI-Mech 3.0
Gas KineticsComplete reaction mechanism with thermodynamic data and transport properties for natural gas combustion. Industry standard for flame simulations.
Coverage: 53 species, 325 reactions
GRI-Mech Homepage →NIST Chemistry WebBook
Comprehensive DataComprehensive collection of chemical and physical data including thermodynamic properties, ideal gas heat capacity, entropy, and phase change data.
Coverage: Over 40,000 organic and inorganic compounds
NIST WebBook →NIST-JANAF Thermochemical Tables
Reference DataHighly accurate thermochemical properties. Classical reference for thermodynamic property calculations with uncertainties quantified.
Coverage: Inorganic compounds and free radicals
JANAF Tables →Shomate Format (NASA)
Computational FormatStreamlined polynomial format for computational efficiency. Reduced accuracy but faster computation compared to 7-coefficient NASA format.
Coverage: Compatible with most CFD/chemistry codes
Shomate Documentation →Transport Properties Databases
Chemkin Transport Database
Viscosity & DiffusionViscosity, thermal conductivity, and diffusion coefficients using Chapman-Enskog theory. Industry standard for kinetics simulations.
Coverage: Compatible with Chemkin format
Chemkin Pro →MOPAC Thermodynamic Database
Molecular PropertiesHeats of formation, thermodynamic properties, and entropy values calculated from quantum mechanics. Useful for species not in other databases.
Coverage: Organic and inorganic molecules
MOPAC Project →RMG Thermochemistry Database
Group ContributionAutomated generation of thermodynamic properties and rate coefficients using group contribution methods. Excellent for novel species.
Coverage: Organic compounds and radicals
RMG Project →Active Thermochemical Tables (ATcT)
High-Accuracy DataHigh-accuracy thermochemical data evaluated using network analysis. Uncertainties provided with all values.
Coverage: Inorganic species and radicals
ATcT Database →LXCat Database
Plasma ChemistryCollisional cross sections, rate coefficients, and swarm parameters for plasma kinetics. Essential for plasma chemistry calculations.
Coverage: Species interactions in various plasma conditions
LXCat Database →KDATA: Kinetics Database
Reaction RatesComprehensive reaction rate coefficients for chemical and plasma kinetics. Includes temperature-dependent rates and uncertainty estimates.
Coverage: Chemical and plasma reactions
KDATA Project →Data Format Standards
Chemkin Format Specification
Input FormatStandard format for reaction mechanisms, thermodynamic data, and transport properties. Industry-wide standard.
Chemkin Documentation →CKEditor: Chemkin Editor
Data ManagementTool for editing and validating Chemkin format files. Helpful for preparing custom mechanism data.
CKEditor Info →Cantera YAML Format
Modern FormatModern, human-readable YAML-based format for chemical kinetics data. Used by Cantera and other open-source tools.
Cantera Documentation →