- InChI
- InChI=1S/C7H15BrO/c1-4-5-7(9-3)6(2)8/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1
- InChI Key
- SHKMJZCDMYBQGL-BQBZGAKWSA-N
- Formula
- C7H15BrO
- SMILES
- CCC[C@@H](OC)[C@@H](C)Br
- Molecular Weight1
- 195.10
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -293.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.53 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.585 | Crippen Calculated Property | |
| McVol | 132.860 | ml/mol | McGowan Calculated Property |
| Inp | 990.00 | NIST | |
| Tboil | 445.91 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [259.84; 326.31] | J/mol×K | [447.26; 637.53] | 
|
| Cp,gas | 259.84 | J/mol×K | 447.26 | Joback Calculated Property |
| Cp,gas | 272.15 | J/mol×K | 478.97 | Joback Calculated Property |
| Cp,gas | 283.95 | J/mol×K | 510.68 | Joback Calculated Property |
| Cp,gas | 295.26 | J/mol×K | 542.40 | Joback Calculated Property |
| Cp,gas | 306.08 | J/mol×K | 574.11 | Joback Calculated Property |
| Cp,gas | 316.43 | J/mol×K | 605.82 | Joback Calculated Property |
| Cp,gas | 326.31 | J/mol×K | 637.53 | Joback Calculated Property |
| η | [0.0002518; 0.0070586] | Pa×s | [220.68; 447.26] |
|
| η | 0.0070586 | Pa×s | 220.68 | Joback Calculated Property |
| η | 0.0026988 | Pa×s | 258.44 | Joback Calculated Property |
| η | 0.0013185 | Pa×s | 296.21 | Joback Calculated Property |
| η | 0.0007574 | Pa×s | 333.97 | Joback Calculated Property |
| η | 0.0004870 | Pa×s | 371.73 | Joback Calculated Property |
| η | 0.0003397 | Pa×s | 409.50 | Joback Calculated Property |
| η | 0.0002518 | Pa×s | 447.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexane, 2-bromo-3-methoxy, threo.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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