- InChI
- InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3
- InChI Key
- ACEONLNNWKIPTM-UHFFFAOYSA-N
- Formula
- C4H7BrO2
- SMILES
- COC(=O)C(C)Br
- Molecular Weight1
- 167.00
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.4075 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -405.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.31 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.943 | Crippen Calculated Property | |
| McVol | 92.160 | ml/mol | McGowan Calculated Property |
| Pc | 4571.55 | kPa | Joback Calculated Property |
| Tboil | 417.20 | K | NIST |
| Tc | 596.74 | K | Relay (1.0) Calculated Property |
| Tfus | 264.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.332 | 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 | [158.91; 198.37] | J/mol×K | [432.93; 636.61] | 
|
| Cp,gas | 158.91 | J/mol×K | 432.93 | Joback Calculated Property |
| Cp,gas | 166.23 | J/mol×K | 466.88 | Joback Calculated Property |
| Cp,gas | 173.25 | J/mol×K | 500.82 | Joback Calculated Property |
| Cp,gas | 179.98 | J/mol×K | 534.77 | Joback Calculated Property |
| Cp,gas | 186.40 | J/mol×K | 568.72 | Joback Calculated Property |
| Cp,gas | 192.53 | J/mol×K | 602.66 | Joback Calculated Property |
| Cp,gas | 198.37 | J/mol×K | 636.61 | Joback Calculated Property |
| η | [0.0003612; 0.0035651] | Pa×s | [251.80; 432.93] |
|
| η | 0.0035651 | Pa×s | 251.80 | Joback Calculated Property |
| η | 0.0019845 | Pa×s | 281.99 | Joback Calculated Property |
| η | 0.0012371 | Pa×s | 312.18 | Joback Calculated Property |
| η | 0.0008383 | Pa×s | 342.37 | Joback Calculated Property |
| η | 0.0006050 | Pa×s | 372.55 | Joback Calculated Property |
| η | 0.0004585 | Pa×s | 402.74 | Joback Calculated Property |
| η | 0.0003612 | Pa×s | 432.93 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 324.70 | K | 2.50 | NIST |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-bromo-, methyl ester, (.+/-.)-.
Sources
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