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Summary
longprop
| IUPAC name | dodec-2-ene | | | | Synonyms | 1652-96-6, InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3, trans-2-dodecene, trans-2-dodecene, trans-2-dodecen | | CAS number | 1652-96-6 | | ChemSpider ID | 19907027 | | PubChem ID | 522440 | | Molecular weight | 168.31896 Da | | Formula | C12H24 | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 8 | | StdInChi | InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3 |
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 | 6.681 | | | | | | | 6.502 |
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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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).
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