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Summary
longprop
| IUPAC name | 1-fluorodecane | | | | Synonyms | 334-56-5, InChI=1S/C10H21F/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H | | CAS number | 334-56-5 | | ChemSpider ID | 9168 | | PubChem ID | 9541 | | Molecular weight | 160.271 Da | | Formula | C10H21F | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 8 | | StdInChi | InChI=1S/C10H21F/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3 |
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 | 5.741 | | | | | | | 5.602 |
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 | | | | 812.873 | | | | | | | | | | | | | ΔHform | kJ/mol | 0 | | -383.63 | -381.73 | -376.73 | -371.73 | | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | -405.04 | -448.43 | -446.53 | -439.83 | -434.73 | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | -142.93 | -141.03 | -138.23 | -133.63 | | | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -1024.73 | -1024.73 | -1011.53 | -1010.03 | | | | | | | | | | | | S0 | J/mol K | 298.15 | 582.764 | 506.263 | 506.263 | 519.403 | 520.973 | | | | | | | | | | | | ZPE | kJ/mol | 298.15 | | | | 774.63 | | | | | | | | | | | | | CV | J/mol K | 298.15 | 234.9±4.75 | 197.43 | 197.43 | 211.73 | 211.73 | | | | | | | | | | |
References
- C. L. Yaws Yaws' Handbook of Properties for Aqueous Systems, William Andrew Inc.: Beaumont, Texas (2012).
- 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
- C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
- Mohammad M. Ghahremanpour and Paul J. van Maaren and Jonas C. Ditz and Roland Lindh and David van der Spoel Large-Scale Calculations of Gas Phase Thermochemistry: Enthalpy of Formation, Standard Entropy and Heat Capacity, J. Chem. Phys. 145, 114305 (2016). DOI
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