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Summary
longprop
| IUPAC name | trifluoroarsane | | | | Synonyms | 7784-35-2, InChI=1S/AsF3/c2-1(3)4, arsenic trifluoride, arsenic(III) fluoride, arsenic-trifluoride, arsenic-trifluorid | | CAS number | 7784-35-2 | | ChemSpider ID | 22975 | | PubChem ID | 24571 | | Molecular weight | 131.917 Da | | Formula | AsF3 | | Multiplicity | 1 | | Point group | C3v | | Symmetry number | 3 | | Rotatable bonds | NA | | StdInChi | InChI=1S/AsF3/c2-1(3)4 |
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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| ΔHform | kJ/mol | 0 | | -818.51 | -801.31 | | -797.31 | | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | -785.82 | -818.11 | -800.81 | | -796.01 | | | | | | | | | | | | | | -785.83 | | | | | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | -770.83 | -812.31 | -795.31 | | -792.21 | | | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -19.51 | -18.41 | | -13.01 | | | | | | | | | | | | S0 | J/mol K | 298.15 | 289.103 | 284.651 | 285.811 | | 291.201 | | | | | | | | | | | | | | 288.882 | | | | | | | | | | | | | | | | CV | J/mol K | 298.15 | | 52.91 | 54.01 | | 57.61 | | | | | | | | | | |
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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