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Summary
longprop
| IUPAC name | (E)-1-fluoroprop-1-ene | | | | Synonyms | 20327-65-5, InChI=1S/C3H5F/c1-2-3-4/h2-3H,1H3/b3-2+, 1-fluoropropene-(trans), trans-1-fluoropropene, trans-1-fluoro-1-propene, (1E)-1-fluoro-1-propene, E-1-fluoroprop-1-ene, E-1-fluoroprop-1-en | | CAS number | 20327-65-5 | | ChemSpider ID | 4575924 | | PubChem ID | 5463203 | | Molecular weight | 60.07 Da | | Formula | C3H5F | | Multiplicity | 1 | | Point group | Cs | | Symmetry number | 1 | | Rotatable bonds | NA | | StdInChi | InChI=1S/C3H5F/c1-2-3-4/h2-3H,1H3/b3-2+ |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
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| log kOW | | 298.15 | | | | | | | | 1.201 |
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 | | | | 202.342 | | | | | | 189.723 | | | | | | | E-scaled | kJ/mol | 298.15 | | | | | | | | | | 195.593 | | | | | | | ΔHform | kJ/mol | 0 | | -160.02 | -158.52 | -155.52 | -157.72 | -164.52 | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | -177.64 | -174.32 | -172.82 | -169.42 | -171.52 | -178.42 | | | | | | | | | | | | | -173.05 | | | | | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | -125.82 | -124.32 | -121.72 | -124.02 | -130.72 | | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -162.72 | -162.72 | -160.12 | -159.52 | -159.92 | | | | | | | | | | | S0 | J/mol K | 298.15 | | 282.642 | 282.642 | 285.232 | 285.822 | 285.442 | | | | 295.973 | | | | | | | S0-scaled | J/mol K | 298.15 | | | | | | | | | | 294.303 | | | | | | | ZPE | kJ/mol | 298.15 | | | | 190.02 | | | | | | 175.53 | | | | | | | ZPE-scaled | kJ/mol | 298.15 | | | | | | | | | | 181.73 | | | | | | | CV | J/mol K | 298.15 | | 59.62 | 59.62 | 63.52 | 63.92 | 63.72 | | | | 74.23 | | | | | | | CV-scaled | J/mol K | 298.15 | | | | | | | | | | 72.63 | | | | | | | αaniso | ų | 298.15 | | | | | | | | | | | | | 0.726 | 0.736 | 0.726 | | αxx | ų | 298.15 | | | | | | | | 6.052 | | | | | 6.746 | 6.746 | 6.746 | | αyy | ų | 298.15 | | | | | | | | 7.362 | | | | | 6.116 | 6.116 | 6.116 | | αzz | ų | 298.15 | | | | | | | | 4.702 | | | | | 5.986 | 5.976 | 5.976 | | μxx | D | 298.15 | | | | | | | | -1.792 | | | | | -1.826 | -1.826 | -1.826 | | μyy | D | 298.15 | | | | | | | | -0.302 | | | | | -0.306 | -0.316 | -0.306 | | μzz | D | 298.15 | | | | | | | | 2 | | | | | 6 | 6 | 6 | | θxx | Buckingham | 298.15 | | | | | | | | -2.102 | | | | | -2.686 | -2.496 | -2.476 | | θyy | Buckingham | 298.15 | | | | | | | | 1.162 | | | | | 3.726 | 3.676 | 3.676 | | θzz | Buckingham | 298.15 | | | | | | | | -0.732 | | | | | -1.046 | -1.186 | -1.206 |
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
- C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
- Knovel Knovel Critical Tables (2nd Edition), Knovel (2008).
- 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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