This report documents the library of thermodynamic data used with the NASA Glenn computer program CEA (Chemical Equilibrium with Applications). This library, containing data for over 2000 solid, liquid, and gaseous chemical species for temperatures ranging from 200 to 20,000 K, is available for use with other computer codes as well. The data are expressed as least-squares coefficients to a seven-term functional form for C((sup o)(sub p)) (T) / R with integration constants for H (sup o) (T) / RT and S(sup o) (T) / R. The NASA Glenn computer program PAC (Properties and Coefficients) was used to calculate thermodynamic functions and to generate the least-squares coefficients. PAC input was taken from a variety of sources. A complete listing of the database is given along with a summary of thermodynamic properties at 0 and 298.15 K.

NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

The thermodynamic and thermochemical properties of molecules, radicals, and atoms are involved one way or another in almost every computational aspect of combustion science. In most chemical kinetics and equilibrium calculations, such as kinetics of reactions behind shock waves or in nozzle flow, adiabatic flame calculations, and detonation processes, to mention a few, these thermodynamic and thermochemical properties must be found at a number of temperatures, usually determined by an automatic iteration process.

Thermochemical Data for Combustion Calculations

Recommended vapor pressures of solid naphthalene, which are consistent with calorimetric enthalpies of sublimation and also with properties at the triple point temperature (vapor pressure, enthalpy of vaporization and enthalpy of fusion), were established. The recommended data were developed by a multi-property simultaneous correlation of vapor pressures and related thermal data. Vapor pressures measured in this work by a static method in the temperature range from (273 to 313) K, covering pressure range from (0.8 to 45) Pa, were included in the simultaneous correlation. Effect of thermal transpiration was found to be negligible in this pressure range.

Recommended Vapor Pressure of Solid Naphthalene

Knowledge of low vapor pressures p0 is indispensible for modeling the fate of chemicals in the environment as well as for other important applications. The indirect determination of vapor pressures by the capillary gas–liquid chromatography–relative retention time (GLC–RT) technique has attracted the attention of many research groups, and two review papers devoted to this topic have already been published. To complement these reviews, the quality of the literature vapor pressures for reference compounds is analyzed, along with the influence of the equations used for the temperature dependence of p0 and the effects of the extrapolation interval applied. Since the GLC–RT techniques yield p0 of subcooled liquid even in the case of solid samples, different approaches employed for the recalculation of solid vapor pressures for reference compounds to the values for subcooled liquids are discussed. It is shown that a selection and/or application of the physicochemical properties of the reference compounds can si...

Indirect Determination of Vapor Pressures by Capillary Gas–Liquid Chromatography: Analysis of the Reference Vapor-Pressure Data and Their Treatment

Ideal Gas Thermochemical Data for Combustion and Air Pollution Use

Structural and spectroscopic data and the standard enthalpy of formation 298.15 K for C10H8, α‐C10H1D4, β‐C10H4D4 and C10D8 were reviewed. The selected values were utilized to calculate the ideal gas thermodynamic properties in the temperature range 0 to 1500 K, using the rigid rotor and harmonic oscillator model. The comparison between the third law entropies and the spectroscopically calculated entropies of C10H8 was studied. The agreement is satisfactory within the experimental uncertainties.

S S Chen

Papers

Thermodynamic properties of normal and deuterated naphthalenes