Reference Materials for Phase Equilibrium Studies. 1. Liquid-Liquid Equilibria (IUPAC Technical Report).

This article is the first of three projected IUPAC Technical Reports resulting from IUPAC Project 2011-037-2-100 (Reference Materials for Phase Equilibrium Studies). The goal of that project was to select reference systems with critically evaluated property values for the validation of instruments and techniques used in phase equilibrium studies for mixtures. This Report proposes seven systems for liquid-liquid equilibrium studies, covering the four most common categories of binary mixtures: aqueous systems of moderate solubility, non-aqueous systems, systems with low solubility, and systems with ionic liquids.

Thermodynamic properties of 2-methylindole: experimental and computational results for gas-phase entropy and enthalpy of formation.

Measurements leading to the calculation of thermodynamic properties in the ideal-gas state for 2-methylindole (Chemical Abstracts registry number [95-20-5]) are reported. Experimental methods were adiabatic heat-capacity calorimetry, differential scanning calorimetry (d.s.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 9. Extensible thermodynamic constraints for pure compounds and new model developments.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present article describes the background and implementation for new additions in latest release of TDE. Advances are in the areas of program architecture and quality improvement for automatic property evaluations, particularly for pure compounds.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 8. Properties of material streams and solvent design.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for material streams involving any number of chemical components with assessment of uncertainties. The method involves construction of Redlich-Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) and activity-coefficient models for phase equilibrium properties (vapor-liquid equilibrium).

ThermoData Engine (TDE) software implementation of the dynamic data evaluation concept. 7. Ternary mixtures.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for ternary chemical systems. The method involves construction of Redlich-Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) and activity coefficient models for phase equilibrium properties (vapor-liquid and liquid-liquid equilibrium).

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 6. Dynamic web-based data dissemination through the NIST Web Thermo Tables.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe the development of a World Wide Web-based interface to TDE evaluations of pure compound properties, including critical properties, phase boundary equilibria (vapor pressures, sublimation pressures, and crystal-liquid boundary pressures), densities, energetic properties, and transport properties. This includes development of a system for caching evaluation results to maintain high availability and an advanced window-in-window interface that leverages modern Web-browser technologies.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 5. Experiment planning and product design.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration.

ThermoData engine (TDE): software implementation of the dynamic data evaluation concept. 4. Chemical reactions.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. This paper describes the first application of this concept to the evaluation of thermodynamic properties for chemical reactions. Reaction properties evaluated are the enthalpies, entropies, Gibbs energies, and thermodynamic equilibrium constants.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 3. Binary mixtures.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for binary chemical systems. Five activity-coefficient models have been implemented for representation of phase-equilibrium data (vapor-liquid, liquid-liquid, and solid-liquid equilibrium): NRTL, UNIQUAC, Van Laar, Margules/Redlich-Kister, and Wilson.

Web Thermo Tables - an On-Line Version of the TRC Thermodynamic Tables.

It has long been understood that availability of thermophysical and thermochemical property data is vital to scientific research and industrial design. For over 65 years, the Thermodynamics Research Center (TRC) has been publishing tables of critically evaluated data covering physical and thermodynamic properties of pure compounds, TRC Tables-Hydrocarbons and TRC Tables-Non-Hydrocarbons. Over their long history, the TRC Tables have always been valued as a reputable source of evaluated thermophysical and thermodynamic data.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 2. Equations of state on demand and dynamic updates over the web.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. The present paper describes two major software enhancements to TDE: (1) generation of equation of state (EOS) representations on demand and (2) establishment of a dynamically updated experimental data resource for use in the critical evaluation process. Four EOS formulations have been implemented in TDE for on-demand evaluation: the volume translated Peng-Robinson, modified Sanchez-Lacombe, PC-SAFT, and Span Wagner EOS.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept.

The first full-scale software implementation of the dynamic data evaluation concept {ThermoData Engine (TDE)} is described for thermophysical property data. This concept requires the development of large electronic databases capable of storing essentially all experimental data known to date with detailed descriptions of relevant metadata and uncertainties. The combination of these electronic databases with expert-system software, designed to automatically generate recommended data based on available experimental data, leads to the ability to produce critically evaluated data dynamically or 'to order'.

Windows-based guided data capture software for mass-scale thermophysical and thermochemical property data collection.

Guided data capture software (GDC) is described for mass-scale abstraction from the literature of experimental thermophysical and thermochemical property data for organic chemical systems involving one, two, and three components, chemical reactions, and chemical equilibria. Property values are captured with a strictly hierarchical system based upon rigorous application of the thermodynamic constraints of the Gibbs phase rule with full traceability to source documents. Key features of the program and its adherence to scientific principles are described with particular emphasis on data-quality issues, both in terms of data accuracy and database integrity.

Data quality assurance for thermophysical property databases--applications to the TRC SOURCE data system.

To a significant degree processes of database development are based upon human activities, which are susceptible to various errors. Propagation of errors in the processing leads to a decrease in the value of original data as well as that of any database products. Data quality is a critical issue that every database producer must handle as an inseparable part of the database management.