- InChI
- InChI=1S/C12H15BrO2/c1-2-10-5-3-6-11(9-10)15-12(14)7-4-8-13/h3,5-6,9H,2,4,7-8H2,1H3
- InChI Key
- JNAWIEDHUGQKPZ-UHFFFAOYSA-N
- Formula
- C12H15BrO2
- SMILES
- CCc1cccc(OC(=O)CCCBr)c1
- Molecular Weight1
- 271.15
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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 | 0.7115 | Relay (1.0) Calculated Property | |
| ΔfG° | -143.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -369.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.329 | Crippen Calculated Property | |
| McVol | 181.120 | ml/mol | McGowan Calculated Property |
| Pc | 2550.76 | kPa | Joback Calculated Property |
| Inp | 1846.00 | NIST | |
| Tboil | 573.84 | K | Relay (1.0) Calculated Property |
| Tc | 789.47 | K | Relay (1.0) Calculated Property |
| Tfus | 252.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.641 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [430.10; 501.00] | J/mol×K | [630.20; 847.15] | 
|
| Cp,gas | 430.10 | J/mol×K | 630.20 | Joback Calculated Property |
| Cp,gas | 444.11 | J/mol×K | 666.36 | Joback Calculated Property |
| Cp,gas | 457.21 | J/mol×K | 702.52 | Joback Calculated Property |
| Cp,gas | 469.41 | J/mol×K | 738.67 | Joback Calculated Property |
| Cp,gas | 480.76 | J/mol×K | 774.83 | Joback Calculated Property |
| Cp,gas | 491.28 | J/mol×K | 810.99 | Joback Calculated Property |
| Cp,gas | 501.00 | J/mol×K | 847.15 | Joback Calculated Property |
| η | [0.0001546; 0.0017056] | Pa×s | [366.07; 630.20] |
|
| η | 0.0017056 | Pa×s | 366.07 | Joback Calculated Property |
| η | 0.0009222 | Pa×s | 410.09 | Joback Calculated Property |
| η | 0.0005617 | Pa×s | 454.11 | Joback Calculated Property |
| η | 0.0003735 | Pa×s | 498.13 | Joback Calculated Property |
| η | 0.0002654 | Pa×s | 542.16 | Joback Calculated Property |
| η | 0.0001985 | Pa×s | 586.18 | Joback Calculated Property |
| η | 0.0001546 | Pa×s | 630.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutyric acid, 3-ethylphenyl ester.
Sources
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