Determination of ideal-gas enthalpies of formation for key compounds:

Technical Report · Tue Oct 01 04:00:00 EDT 1991

DOI:https://doi.org/10.2172/5093919· OSTI ID:5093919

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 and organosilicon substances are reported. Specific weaknesses 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, vapor-pressure measurements, and differential scanning calorimetric (d.s.c.) heat-capacity measurements. Ideal-gas enthalpies of formation of ({plus minus})-butan-2-ol, tetradecan-1-ol, hexan-1,6-diol, methacrylamide, benzoyl formic acid, naphthalene-2,6-dicarboxylic acid dimethyl ester, and tetraethylsilane are reported. A crystalline-phase enthalpy of formation at 298.15 K was determined for naphthalene-2,6-dicarboxylic acid, which decomposed at 695 K before melting. The combustion calorimetry of tetraethylsilane used the proven fluorine-additivity methodology. Critical temperature and critical density were determined for tetraethylsilane with differential scanning calorimeter and the critical pressure was derived. Group-additivity parameters useful in the application of group- contribution correlations are derived. 112 refs., 13 figs., 19 tabs.

• Research Organization: National Inst. for Petroleum and Energy Research, Bartlesville, OK (United States)
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: FC22-83FE60149
• OSTI ID: 5093919
• Report Number(s): NIPER-514; ON: DE91002256
• Country of Publication: United States
• Language: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACRYLAMIDE
ALCOHOLS
AMIDES
CALORIMETRY
CARBOXYLIC ACIDS
CORRELATIONS
CRITICAL PRESSURE
CRITICAL TEMPERATURE
CRYSTALLIZATION
ELEMENTS
ENERGY
ENTHALPY
ESTERS
FORMATION FREE ENTHALPY
FORMIC ACID
FREE ENTHALPY
HYDRIDES
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
MOLECULAR STRUCTURE
MONOCARBOXYLIC ACIDS
ORGANIC ACIDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SILICON COMPOUNDS
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
SEMIMETALS
SILANES
SILICON
SILICON COMPOUNDS
THERMODYNAMIC PROPERTIES
TRANSITION TEMPERATURE