- InChI
- InChI=1S/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3
- InChI Key
- UFQQDNMQADCHGH-UHFFFAOYSA-N
- Formula
- C5H9BrO2
- SMILES
- CCC(Br)C(=O)OC
- Molecular Weight1
- 181.03
- CAS
- 69043-96-5
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4341 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -436.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.03 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.333 | Crippen Calculated Property | |
| McVol | 106.250 | ml/mol | McGowan Calculated Property |
| Pc | 3829.28 | kPa | Joback Calculated Property |
| Inp | 926.00 | NIST | |
| Tboil | 427.85 | K | Relay (1.0) Calculated Property |
| Tc | 623.52 | K | Relay (1.0) Calculated Property |
| Tfus | 250.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.381 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [193.59; 242.01] | J/mol×K | [437.94; 635.68] | 
|
| Cp,gas | 193.59 | J/mol×K | 437.94 | Joback Calculated Property |
| Cp,gas | 202.69 | J/mol×K | 470.90 | Joback Calculated Property |
| Cp,gas | 211.37 | J/mol×K | 503.85 | Joback Calculated Property |
| Cp,gas | 219.64 | J/mol×K | 536.81 | Joback Calculated Property |
| Cp,gas | 227.50 | J/mol×K | 569.77 | Joback Calculated Property |
| Cp,gas | 234.95 | J/mol×K | 602.73 | Joback Calculated Property |
| Cp,gas | 242.01 | J/mol×K | 635.68 | Joback Calculated Property |
| η | [0.0003201; 0.0063850] | Pa×s | [233.24; 437.94] |
|
| η | 0.0063850 | Pa×s | 233.24 | Joback Calculated Property |
| η | 0.0028202 | Pa×s | 267.36 | Joback Calculated Property |
| η | 0.0014987 | Pa×s | 301.47 | Joback Calculated Property |
| η | 0.0009057 | Pa×s | 335.59 | Joback Calculated Property |
| η | 0.0006007 | Pa×s | 369.71 | Joback Calculated Property |
| η | 0.0004270 | Pa×s | 403.82 | Joback Calculated Property |
| η | 0.0003201 | Pa×s | 437.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 2-bromobutanoate.
Sources
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