Thermodynamic functions of thionyl bromide

Finch, Arthur; Gardner, Peter J.; Radcliffe, K.

doi:10.1021/je60037a009

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■ Discussion and Conclusion1

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2022

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Cited by 10 publications

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“…S(g) + ClO(g) -SCl(g) + 0(g) =-12 kcal/mol (4) SCl(g) + 03(g) -OSCl(g) + 02(g) AH°=-75 kcal/mol (5) OSCl(g) + 03(g) -02SCl(g) + 02(g) AH0°= -80 kcal/mol (6) It is also interesting to note that abstraction of a Cl atom from CFCI3 or CF2CI2 by an S atom is slightly exothermic since the C-CI bond energies in these molecules are approximately 70-75 kcal/mol (17).…”

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confidence: 99%

Heats of formation and bond dissociation energies of some simple sulfur- and halogen-containing molecules

Takacs¹

1978

J. Chem. Eng. Data

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confidence: 99%

Heats of formation and bond dissociation energies of some simple sulfur- and halogen-containing molecules

Takacs¹

1978

J. Chem. Eng. Data

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“…If there are additions to the Benson groups currently available, this work could be quickly reevaluated, but with the Table 16. Halogenation Reactions 25,26…”

Section: ■ Discussion and Conclusionmentioning

confidence: 99%

Experimental Versus Predicted Heats of Reaction for Some Common Reaction Types in Pharmaceutical Industry

Young

Humes

Justice

et al. 2022

Org. Process Res. Dev.

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Common pharmaceutical reactions were modeled using the commercially available CHETAH program and the novel TCIT program to obtain heats of reaction values. The programs were used to predict thermochemical data for isolated molecules based on their functional groups. Both programs use group theory, CHETAH, commercially available through ASTM and TCIT using a more modern approach and under development at Purdue. Reactions such as amide coupling (via both uronium reagent and T3P), debenzylation, bromination, tert-butyloxycarbonyl deprotection, Suzuki couplings, and halogenation were analyzed. These values were then compared to experimental values to assess the accuracy of each program’s predictions. Experimental values were provided by several pharmaceutical companies, who participated and advised in this endeavor, as listed in Acknowledgements. Deviations were on average within ±20% of experimental values for both programs, but outlier behavior with respect to certain functional groups was distinct. CHETAH calculations were at times hampered by missing groups, which was not the case for TCIT, which is designed to be arbitrarily extensible. This project resulted in a broader molecular library for TCIT, exposure of shortcomings in CHETAH, and strategies to improve accuracy moving forward.

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Sulfur Halides

Lauss

Steffens

2000

Ullmann's Encyclopedia of Industrial Chemistry

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Thermodynamic functions of thionyl bromide

Cited by 10 publications

References 5 publications

Heats of formation and bond dissociation energies of some simple sulfur- and halogen-containing molecules

Heats of formation and bond dissociation energies of some simple sulfur- and halogen-containing molecules

Experimental Versus Predicted Heats of Reaction for Some Common Reaction Types in Pharmaceutical Industry

Sulfur Halides

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