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Chemistry

Thermochemical properties

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Displaying 376 - 400 of 781

NIST/TRC SOURCE Data Archival System: the Next-Generation Data Model for Storage of Thermophysical Properties

January 2, 2012
Author(s)
Andrei F. Kazakov, Chris D. Muzny, Kenneth G. Kroenlein, Vladimir Diky, Robert D. Chirico, Joe W. Magee, Ilmutdin M. Abdulagatov, Michael D. Frenkel
A new data model for storage of experimental thermophysical and thermochemical property data was developed and implemented for NIST/TRC SOURCE data archival system. Substantial improvements in data quality as well as system usability and extendability are

Thermodynamic Properties of Dimethyl Carbonate

December 27, 2011
Author(s)
Yong Zhou, Jiangtao Wu, Eric Lemmon
A thermodynamic property formulation for dimethyl carbonate has been developed with the use of available experimental thermodynamic property data. The equation of state was developed with multi-property fitting methods involving single-phase pressure

ThermoData Engine (TDE) Version 6.0 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions)

September 27, 2011
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Chris Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Kenneth Kroenlein, Jeon-Hong Kang
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept. In the present release, properties for ternary mixtures are calculated through combination of critically evaluated results for the constituent

ThermoPlan: Experimental Planning and Coverage Evaluation Aid for Thermophysical Property Measurement NIST Standard Reference Database #167

September 26, 2011
Author(s)
Kenneth G. Kroenlein, Vladimir Diky, Chris D. Muzny, Robert D. Chirico, Joe W. Magee, Michael D. Frenkel
This web application provides free and open access for the broader research community to the experimental planning utilities that are incorporated into ThermoData Engine (TDE) [J. Chem. Inf. Model. 2011, 51, 181–194]. TDE provides recommendations for the

High-Resolution Infrared Spectra of Spiropentane, C5H8

September 15, 2011
Author(s)
Alfons Weber, J E. Price, K A. Coulterpark, Tony Masiello, Joseph W. Nibler, A Maki, Thomas A. Blake
Infrared spectra of spiropentane (C5H8) have been recorded at a resolution (0.002 cm-1) sufficient to resolve for the first time individual rovibrational lines. This initial report presents the ground state constants for this molecule determined from the

Extension of ThermoML: The IUPAC Standard for Thermodynamic Data Communications (IUPAC Recommendations 2011)

September 7, 2011
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Paul L. Brown, John H. Dymond, Robert N. Goldberg, Anthony R. Goodwin, Heiko Heerklotz, Erich Koenigsberger, John E. Ladbury, Kenneth N. Marsh, David P. Remeta, Stephen E. Stein, William A. Wakeham, Peter A. Williams
ThermoML is an XML-based approach for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the representation of speciation, complex equilibria, and

Thermodynamic properties of adamantane revisited

August 2, 2011
Author(s)
Vladimir Diky, Ala B. Bazyleva, Andrey V. Blokhin, Gennady J. Kabo, Mikhail B. Charapennikau, Vladimir N. Emel'yanenko, Sergey P. Verevkin
The heat capacity and parameters of the solid-to-solid phase transition of adamantane were measured in the temperature range (80 to 370) K using adiabatic calorimetry. The thermodynamic functions for the compound in the crystalline and liquid states were

The sixth industrial fluid properties simulation challenge

July 28, 2011
Author(s)
F Case, Anne M. Chaka, Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Eric A. Stahlberg
The sixth industrial fluid properties simulation challenge was held in 2010. The contestants were challenged to predict mutual solubility in liquid-liquid equilibria (LLE) for the PROGLYDE DMM + water system at various temperatures and atmospheric pressure
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