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Summary
longprop
| IUPAC name | 1,1-dichloro-2-fluoroprop-1-ene | | | | Synonyms | 430-95-5, InChI=1S/C3H3Cl2F/c1-2(6)3(4)5/h1H3, 1,1-dichloro-2-fluoro-1-propene, 1,1-dichloro-2-fluoropropene, 11-dichloro-2-fluoropropene, 11-dichloro-2-fluoropropen | | CAS number | 430-95-5 | | ChemSpider ID | 454567 | | PubChem ID | 521133 | | Molecular weight | 128.96 Da | | Formula | C3H3Cl2F | | Multiplicity | 1 | | Point group | Cs | | Symmetry number | 1 | | Rotatable bonds | NA | | StdInChi | InChI=1S/C3H3Cl2F/c1-2(6)3(4)5/h1H3 |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
|---|
| log kOW | | 298.15 | | | | | | | | 2.401 |
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 | | | | 159.312 | | | | | | 156.353 | | | | | | | E-scaled | kJ/mol | 298.15 | | | | | | | | | | 160.883 | | | | | | | ΔHform | kJ/mol | 0 | | -216.92 | -211.12 | -207.12 | -223.62 | -219.82 | -220.22 | | | | | | | | | | ΔHform | kJ/mol | 298.15 | | -227.12 | -221.32 | -216.42 | -232.92 | -229.22 | -229.62 | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | -168.22 | -162.42 | -159.42 | -176.02 | -172.02 | -172.52 | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -197.62 | -197.62 | -191.12 | -191.02 | -191.62 | -191.62 | | | | | | | | | | S0 | J/mol K | 298.15 | | 340.092 | 340.092 | 346.592 | 346.742 | 346.132 | 346.132 | | | 342.483 | | | | | | | S0-scaled | J/mol K | 298.15 | | | | | | | | | | 340.233 | | | | | | | ZPE | kJ/mol | 298.15 | | | | 141.72 | | | | | | 139.13 | | | | | | | ZPE-scaled | kJ/mol | 298.15 | | | | | | | | | | 144.03 | | | | | | | CV | J/mol K | 298.15 | | 87.52 | 87.52 | 92.52 | 92.72 | 92.62 | 92.62 | | | 91.33 | | | | | | | CV-scaled | J/mol K | 298.15 | | | | | | | | | | 89.53 | | | | | | | αaniso | ų | 298.15 | | | | | | | | | | | | | 1.584 | 1.644 | 1.614 | | αxx | ų | 298.15 | | | | | | | | 10.962 | | | | | 11.214 | 11.274 | 11.244 | | αyy | ų | 298.15 | | | | | | | | 12.562 | | | | | 9.804 | 9.804 | 9.794 | | αzz | ų | 298.15 | | | | | | | | 7.122 | | | | | 9.544 | 9.534 | 9.534 | | μxx | D | 298.15 | | | | | | | | -1.622 | | | | | -1.644 | -1.614 | -1.634 | | μyy | D | 298.15 | | | | | | | | 1.242 | | | | | 1.264 | 1.274 | 1.264 | | μzz | D | 298.15 | | | | | | | | 2 | | | | | 4 | 4 | 4 | | θxx | Buckingham | 298.15 | | | | | | | | 1.932 | | | | | 2.634 | 2.904 | 2.944 | | θyy | Buckingham | 298.15 | | | | | | | | -0.952 | | | | | -2.924 | -3.024 | -3.024 | | θzz | Buckingham | 298.15 | | | | | | | | 0.612 | | | | | 0.294 | 0.124 | 0.084 |
References
- T. Cheng and Y. Zhao and X. Li and F. Lin and Y. Xu and X. Zhang and Y. Li and R. Wang and L. Lai Computation of octanol- water partition coefficients by guiding an additive model with knowledge., J. Chem. Inf. Model. 47, 2140-2148 (2007).
- 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
- David van der Spoel and Mohammad M. Ghahremanpour and Justin Lemkul Small Molecule Thermochemistry: A Tool For Empirical Force Field Development, J. Phys. Chem. A 122, 8982–8988 (2018). DOI
- Mohammad Mehdi Ghahremanpour and Paul J. van Maaren and Carl Caleman and Geoffrey R. Hutchison and David van der Spoel Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields, J. Chem. Theory Comput. 14, 5553-5566 (2018). DOI
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