Determination of ideal-gas enthalpies of formation for key compounds: The 1988 project results

Technical Report · Sun Jul 01 04:00:00 EDT 1990

OSTI ID:6947241

Steele, W V; Chirico, R D; Nguyen, A; Hossenlopp, I A; Smith, N K

The results of a study aimed at improvement of group contribution methodology for estimation of thermodynamic properties of organic substances are reported. Specific weakness where particular group-contribution terms were unknown, or estimated because of lack of experimental data, are addressed by experimental studies of enthalpies of combustion in the condensed phase and vapor-pressure measurements. Ideal-gas enthalpies of formation are reported for 3-methylbuta-1,2-diene; 2,5-dimethylhexa-2,4-diene; acetaldoxime; N,N-diethylhydroxylamine; 1-methylpyrrolidin-2-one; and phenanthrene. Solid and liquid-phase enthalpies of formation at 298.15 K are determined for benzamide. Ring corrections, group terms, and next-nearest-neighbor interaction terms useful in the application of group contribution correlations are derived. 54 refs., 2 figs., 21 tabs.

• Research Organization: National Inst. for Petroleum and Energy Research, Bartlesville, OK (USA)
• Sponsoring Organization: DOE/FE
• DOE Contract Number: FC22-83FE60149
• OSTI ID: 6947241
• Report Number(s): NIPER-422; ON: DE90000247
• Country of Publication: United States
• Language: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AMINES
AROMATICS
BUTADIENE
CHEMICAL REACTIONS
COMBUSTION
CONDENSED AROMATICS
DIENES
ENTHALPY
FORMATION HEAT
FUELS
HYDROCARBONS
HYDROXYLAMINE
ORGANIC COMPOUNDS
OXIDATION
PHENANTHRENE
PHYSICAL PROPERTIES
POLYENES
REACTION HEAT
SPECIFIC HEAT
THERMOCHEMICAL PROCESSES
THERMODYNAMIC PROPERTIES
VAPOR PRESSURE