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Summary
longprop
| IUPAC name | hex-2-yne | | | | Synonyms | 764-35-2, InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3, methyl(propyl)acetylene, 1-methyl-2-propylacetylene, 2-hexyn | | CAS number | 764-35-2 | | ChemSpider ID | 31016 | | PubChem ID | 33629 | | Molecular weight | 82.1436 Da | | Formula | C6H10 | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 1 | | StdInChi | InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 |
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 | 2.801 | | | | | | | 2.402 | | | | 3.033 | | | | | | | |
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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| ZPE | kJ/mol | 298.15 | | | | 370.44 | | | | | | | | | | | |
References
- C. L. Yaws Yaws' Handbook of Properties for Environmental and Green Engineering, William Andrew Inc.: Beaumont, Texas (2008).
- 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).
- C. L. Yaws Yaws' Handbook of Properties for Aqueous Systems, William Andrew Inc.: Beaumont, Texas (2012).
- 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
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