Possible precursors and products of deep hydrodesulfurization of gasoline and distillate fuels III. The thermodynamic properties of 1,2,3,4-tetrahydrodibenzothiophene

Assessment of Gaussian-4 theory for the computation of enthalpies of formation of large organic molecules

“…Thus, although the deviations of the G4 enthalpies of formation from the experimental ones are larger than for molecules from test set [4], the accumulation of errors due to the size of the molecule is not observed for nitrogen heterocycles, at least with the increase of non-hydrogen atom number from 6 to 14. It is worth noting that rather small deviations are observed even for large three-cyclic condensed molecules (59,60).…”

Thermodynamic properties of methylquinolines: Experimental results for 2,6-dimethylquinoline and mutual validation between experiments and computational methods for methylquinolines

“…Published procedures [34] were used to derive the mole fraction purity x and T tp . The results are summarized in table 6. a IP denotes inclined piston, water or decane refers to the material used as the standard in the reference ebulliometer; T is the condensation temperature of the sample; the pressure p for ebulliometric measurements was calculated from the condensation temperature of the reference substance; Dp is the difference of the value of pressure, calculated with equation (5) and the parameters listed in table 11, from the observed value of pressure; r is the propagated standard uncertainty calculated from equations (1) and (2); and DT is the difference between the boiling and condensation temperatures (T boil À T cond ) for the sample. Experimental molar enthalpy results are summarized in table 7.…”

“…All purified samples were transferred under nitrogen or helium or by vacuum distillation. Purification of the water and decane used as reference materials in the ebulliometric vapor-pressure measurements has been described [5].…”

“…In the pressure region 2 kPa to 25 kPa, decane was used as the standard. Pressures were calculated for measurements with decane as the reference material with equation (1) of reference [5].…”

“…Agreement in each of those cases was well within 0.1%. An extensive list of citations to more than 15 compounds, including pyridine, the xylenes, methylpyridines, and dimethylpyridines, was given recently [5]. Contributions of methyl groups to the ideal gas properties of aromatics can often be estimated with the free-rotor approximation.…”