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Study of improved methods for predicting chemical equilibria. Final report, January 1, 1990--March 31, 1993

Technical Report ·
DOI:https://doi.org/10.2172/10189760· OSTI ID:10189760
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Objective was to develop computational methods for equilibrium constants of Diels-Alder reactions in gas and liquid solution phases. Approach was to calculate standard enthalpies of formation at 298 K and standard thermodynamic functions for a range of temperatures for reactants and products, and then to calculate standard enthalpies, entropies, Gibbs free energies, and equilibrium constants at various temperatures.

Research Organization:
Colorado State Univ., Fort Collins, CO (United States)
Sponsoring Organization:
USDOE, Washington, DC (United States)
DOE Contract Number:
FG02-86ER13582
OSTI ID:
10189760
Report Number(s):
DOE/ER/13582--T3; ON: DE94001647; BR: KC0302020/KC0302040
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
CALCULATION METHODS
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
DIELS-ALDER REACTION
EQUILIBRIUM
PROGRESS REPORT
THERMODYNAMIC PROPERTIES
THERMODYNAMICS