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Summary
longprop
| IUPAC name | selenium hexafluoride | | | | Synonyms | 7783-79-1, InChI=1S/F6Se/c1-7(2,3,4,5)6, hexafluoridoselenium, selenium fluoride, UN 2194, selenium-hexafluoride, selenium-hexafluorid | | CAS number | 7783-79-1 | | ChemSpider ID | 22964 | | ChemSpider ID | NA | | Molecular weight | 192.95 Da | | Formula | F6Se | | Multiplicity | 1 | | Point group | Oh | | Symmetry number | 24 | | Rotatable bonds | NA | | StdInChi | InChI=1S/F6Se/c1-7(2,3,4,5)6 |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
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Flexible models Hydrogen constrained All bonds constrained.
Gas properties
| Property | Unit | T (K) | Experiment | G2 | G3 | G4 | CBS-QB3 | W1BD | W1U | B3LYP/aug-cc-pVTZ | BS | CGenFF | GAFF-BCC-2018 | GAFF-ESP-2018 | AXpp | AXpg | AXps |
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| E | kJ/mol | 298.15 | | | | 62.931 | | | | | | | | | | | | | ΔHform | kJ/mol | 0 | | -1177.91 | -1121.81 | -1150.71 | -1106.71 | | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | -1117.02 | -1185.81 | -1129.41 | -1157.11 | -1112.11 | | | | | | | | | | | | | | -1117.03 | | | | | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | -1017.03 | -1095.71 | -1040.01 | -1069.81 | -1026.81 | | | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -302.41 | -300.11 | -292.71 | -286.31 | | | | | | | | | | | | S0 | J/mol K | 298.15 | 313.903 | 305.941 | 308.281 | 315.641 | 322.081 | | | | | | | | | | | | | | 315.412 | | | | | | | | | | | | | | | | CV | J/mol K | 298.15 | | 94.71 | 96.61 | 103.11 | 107.51 | | | | | | | | | | |
References
- Mohammad M. Ghahremanpour and Paul J. van Maaren and David van der Spoel The Alexandria Library: A Quantum-Chemical Database of Molecular Properties for Force Field Development, Sci. Data 5, 180062 (2018). DOI
- C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
- D. R. Lide CRC Handbook of Chemistry and Physics 90th edition, CRC Press: Cleveland, Ohio (2009).
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