Study of improved methods for predicting chemical equilibria

Technical Report · Mon Jun 01 04:00:00 EDT 1992

DOI:https://doi.org/10.2172/7281633· OSTI ID:7281633

Lenz, T G; Vaughan, J D

The objective of our research has been to develop computational methods that have the capability of accurately predicting equilibrium constants of typical organic reactions in gas and liquid solution phases. We have chosen Diels-Alder reactions as prototypic systems for the investigation, chiefly because there are an adequate number of reported equilibrium constants for the candidate reactions in both gas and solution phases, which data provides a suitable basis for tests of the developed computational methods. Our approach has been to calculate the standard enthalpies of formation ({Delta}H{sub f}{sup 0}) at 298.15K and the standard thermodynamic functions (S{sup 0}, Cp{sup 0}, and (H{sup 0}-H{sub 0}{sup 0})/T) for a range of temperatures for reactants and products, and from these properties to calculate standard enthalpies, entropies, Gibbs free energies, and equilibrium constants ({Delta}H{sub T}{sup 0}, {Delta}S{sub T}{sup 0}, and K{sub a}) at various temperatures for the chosen reaction.

• Research Organization: Colorado State Univ., Fort Collins, CO (United States)
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-86ER13582
• OSTI ID: 7281633
• Report Number(s): DOE/ER/13582-6; ON: DE92016974
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALKENES
CALCULATION METHODS
CHEMICAL REACTIONS
CYCLOALKENES
CYCLOPENTADIENE
DIELS-ALDER REACTION
DIENES
DIMERIZATION
DOCUMENT TYPES
ENTHALPY
EQUILIBRIUM
FORMATION HEAT
HYDROCARBONS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
POLYENES
POLYMERIZATION
PROGRESS REPORT
REACTION HEAT
TEMPERATURE DEPENDENCE
THERMODYNAMIC PROPERTIES