|
|
Summary
longprop
| IUPAC name | difluorosilane | | | | Synonyms | 13824-36-7, InChI=1S/F2H2Si/c1-3-2/h3H2, silane, difluor | | CAS number | 13824-36-7 | | ChemSpider ID | 109934 | | PubChem ID | 123331 | | Molecular weight | 68.0981 Da | | Formula | F2H2Si | | Multiplicity | 1 | | Point group | Cs | | Symmetry number | 1 | | Rotatable bonds | NA | | StdInChi | InChI=1S/F2H2Si/c1-3-2/h3H2 |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
|---|
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 |
|---|
| E | kJ/mol | 298.15 | | | | 69.881 | | | | | | | | | | | | | ΔHform | kJ/mol | 0 | | -755.51 | -762.51 | -766.51 | -776.31 | -778.71 | -779.41 | | | | | | | | | | ΔHform | kJ/mol | 298.15 | -790.82 | -764.41 | -771.31 | -775.01 | -784.81 | -787.21 | -787.91 | | | | | | | | | | | | -790.83 | | | | | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | -738.71 | -745.71 | -749.91 | -759.81 | -762.11 | -762.81 | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -86.01 | -86.01 | -84.31 | -83.91 | -84.11 | -84.11 | | | | | | | | | | S0 | J/mol K | 298.15 | 262.123 | 266.281 | 266.281 | 267.941 | 268.431 | 268.171 | 268.171 | | | | | | | | | | | | 262.122 | | | | | | | | | | | | | | | | CV | J/mol K | 298.15 | | 43.11 | 43.11 | 45.91 | 46.41 | 46.21 | 46.21 | | | | | | | | |
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).
|
