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Summary
longprop
| IUPAC name | butane-1,2,4-triol | | | | Synonyms | 3068-00-6, InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2, 1,2,4-butanetriol, 124-butanetriol, 124-butanetrio | | CAS number | 3068-00-6 | | ChemSpider ID | 17287 | | PubChem ID | 18302 | | Molecular weight | 106.1204 Da | | Formula | C4H10O3 | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 3 | | StdInChi | InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2 |
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 | | | | | | | | -1.401 |
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 |
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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).
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