- InChI
- InChI=1S/C6H9BrO2/c1-2-3-4-9-6(8)5-7/h2H,1,3-5H2
- InChI Key
- JTGHDLRTHVAJPU-UHFFFAOYSA-N
- Formula
- C6H9BrO2
- SMILES
- C=CCCOC(=O)CBr
- Molecular Weight1
- 193.04
- 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.
- I : 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 | -343.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.67 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.501 | Crippen Calculated Property | |
| McVol | 116.040 | ml/mol | McGowan Calculated Property |
| Inp | [1040.00; 1040.00] |
|
|
| Inp | 1040.00 | NIST | |
| Inp | 1040.00 | NIST | |
| I | [1596.00; 1596.00] |
|
|
| I | 1596.00 | NIST | |
| I | 1596.00 | NIST | |
| Tboil | 461.58 | 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 | [215.90; 265.18] | J/mol×K | [457.94; 653.20] |
|
| Cp,gas | 215.90 | J/mol×K | 457.94 | Joback Calculated Property |
| Cp,gas | 225.25 | J/mol×K | 490.48 | Joback Calculated Property |
| Cp,gas | 234.13 | J/mol×K | 523.03 | Joback Calculated Property |
| Cp,gas | 242.55 | J/mol×K | 555.57 | Joback Calculated Property |
| Cp,gas | 250.53 | J/mol×K | 588.11 | Joback Calculated Property |
| Cp,gas | 258.06 | J/mol×K | 620.66 | Joback Calculated Property |
| Cp,gas | 265.18 | J/mol×K | 653.20 | Joback Calculated Property |
| η | [0.0003100; 0.0038460] | Pa×s | [257.75; 457.94] |
|
| η | 0.0038460 | Pa×s | 257.75 | Joback Calculated Property |
| η | 0.0019874 | Pa×s | 291.12 | Joback Calculated Property |
| η | 0.0011763 | Pa×s | 324.48 | Joback Calculated Property |
| η | 0.0007678 | Pa×s | 357.85 | Joback Calculated Property |
| η | 0.0005390 | Pa×s | 391.21 | Joback Calculated Property |
| η | 0.0004000 | Pa×s | 424.58 | Joback Calculated Property |
| η | 0.0003100 | Pa×s | 457.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-1-ol, bromoacetate.
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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