Study of improved methods for predicting chemical equilibria

Technical Report · Tue Jan 01 04:00:00 EST 1991

OSTI ID:5169206

Lenz, T G ^[1]; Vaughan, J D ^[2]

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1. Colorado State Univ., Fort Collins, CO (United States). Dept. of Chemical Engineering
2. Colorado State Univ., Fort Collins, CO (United States). Dept. of Chemistry

The objective of the research during the current and preceding periods has been to calculate thermodynamic properties ({triangle}H{degrees}, {triangle}S{degrees}, and {triangle}G{degrees}) of typical organic reactions in the gas and solution phases with sufficient accuracy to provide a viable alternative to expensive, time-consuming laboratory experimentation. The research has proceeded along five pathways. (1) Calculation of the thermodynamic properties {triangle}H{sub f},{degrees}, C{sub p}{degrees},(H{degrees} {minus} H{sub o}{degrees})/T, and S{degrees} for reactants and products in the gas phase. (2) Transformation of gas phase thermodynamic properties of reactants and products into condensed phase properties by use of observed vapor pressure data. (3) Experimental determination of X-ray crystal structures, vapor and sublimation pressures, and calorimetric standard enthalpies of formation of large, relatively complicated reactants and products, such as Diels-Alder adducts of substituted anthracenes and substituted maleic anhydrides. (4) Experimental determination of equilibrium constants of Diels-Alder reactions of complicated strained dienes and dienophiles over a range of temperatures in liquid solution. (5) Molecular dynamics study of pure liquids and liquid mixtures to eventually permit new activity coefficient models being developed. 4 tabs., 22 refs.

• 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: 5169206
• Report Number(s): DOE/ER/13582-5; ON: DE91018803
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ANHYDRIDES
BENZOIC ACID
CARBOXYLIC ACIDS
CHEMICAL REACTIONS
COMPUTERIZED SIMULATION
DIELS-ALDER REACTION
DOCUMENT TYPES
ENTHALPY
FORMATION HEAT
HYDROCARBONS
MONOCARBOXYLIC ACIDS
ORGANIC ACIDS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
PROGRESS REPORT
REACTION HEAT
SIMULATION
STRUCTURAL CHEMICAL ANALYSIS
THERMODYNAMIC PROPERTIES
VAPOR PRESSURE