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Summary
longprop
| IUPAC name | trichloro(fluoro)silane | | | | Synonyms | 14965-52-7, InChI=1S/Cl3FSi/c1-5(2,3)4, silane, trichlorofluoro, trichlorofluorosilane, trichlorofluorosilan | | CAS number | 14965-52-7 | | ChemSpider ID | 123347 | | PubChem ID | 139862 | | Molecular weight | 153.443 Da | | Formula | Cl3FSi | | Multiplicity | 1 | | Point group | C3v | | Symmetry number | 3 | | Rotatable bonds | NA | | StdInChi | InChI=1S/Cl3FSi/c1-5(2,3)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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| E | kJ/mol | 298.15 | | | | 38.441 | | | | | | | | | | | | | ΔHform | kJ/mol | 0 | | -882.31 | -892.81 | -892.41 | -921.31 | -914.21 | -914.21 | | | | | | | | | | ΔHform | kJ/mol | 298.15 | -841.02 | -885.81 | -896.31 | -895.31 | -924.01 | -917.11 | -917.11 | | | | | | | | | | | | -841.03 | | | | | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | -847.71 | -858.21 | -858.61 | -887.61 | -880.41 | -880.51 | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -127.71 | -127.71 | -122.91 | -122.21 | -122.91 | -122.91 | | | | | | | | | | S0 | J/mol K | 298.15 | 335.953 | 327.151 | 327.151 | 331.931 | 332.601 | 331.891 | 331.891 | | | | | | | | | | | | 336.052 | | | | | | | | | | | | | | | | CV | J/mol K | 298.15 | | 76.11 | 76.11 | 78.41 | 78.91 | 78.51 | 78.51 | | | | | | | | |
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).
- Knovel Knovel Critical Tables (2nd Edition), Knovel (2008).
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