Thermodynamic properties and ideal-gas enthalpies of formation for 2-aminoisobutyric acid (2-methylalanine), acetic acid, (Z)-5-ethylidene-2-norbornene, mesityl oxide (4-methyl-3-penten-2-one), 4-methylpent-1-ene, 2,2'-bis(phenylthio)propane, and glycidyl phenyl ether (1,2-epoxy-3-phenoxypropane)

被引:40
作者
Steele, WV
Chirico, RD
Cowell, AB
Knipmeyer, SE
Nguyen, A
机构
[1] BDM-Oklahoma, Inc., Natl. Inst. Petrol. and Ener. Res., Bartlesville, OK 74005-2565
[2] BDM Petroleum Technologies, Bartlesville, OK 74005-2543
关键词
D O I
10.1021/je970099y
中图分类号
O414.1 [热力学];
学科分类号
摘要
The results of a study aimed at improvement of group-contribution methodology for estimation of thermodynamic properties of organic 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 (DSC) heat-capacity measurements. Ideal-gas enthalpies of formation of acetic acid, (Z)-5-ethylidene-2-norbornene, mesityl oxide (4-methyl-3-penten-2-one), 4-methylpent-1-ene, glycidyl phenyl ether (1,2-epoxy-3-phenoxypropane), and 2,2'-bis(phenylthio)propane are reported. An enthalpy of formation of 2-aminoisobutyric acid (2-methylalanine) in the crystalline phase was determined. Using a literature value for the enthalpy of sublimation of 2-aminoisobutyric acid, a value for the ideal-gas enthalpy of formation was derived. An enthalpy of fusion was determined for 2,2'-bis(phenylthio)propane. Two-phase (solid + vapor) or (liquid + vapor) heat capacities were determined from 300 K to the critical region or earlier decomposition temperature for all the compounds except acetic acid. For mesityl oxide and 4-methylpent-1-ene, critical temperatures and critical densities were determined hom the DSC results and corresponding critical pressures derived from the fitting procedures. Group-additivity parameters and ring strain energies useful in the application of group-contribution correlations were derived.
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页码:1053 / 1066
页数:14
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