- InChI
- InChI=1S/C11H13BrO2/c1-9-4-2-5-10(8-9)14-11(13)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3
- InChI Key
- SXXFVNKMMNIMHS-UHFFFAOYSA-N
- Formula
- C11H13BrO2
- SMILES
- Cc1cccc(OC(=O)CCCBr)c1
- Molecular Weight1
- 257.12
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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 | 0.6774 | Relay (... Calculated Property | |
| ΔfG° | -75.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -344.41 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 25.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.44 | kJ/mol | Relay (... Calculated Property |
| IE | 8.53 | eV | Relay (... Calculated Property |
| log10WS | -3.52 | Relay (... Calculated Property | |
| logPoct/wat | 3.076 | Crippen Calculated Property | |
| McVol | 167.030 | ml/mol | McGowan Calculated Property |
| Pc | 2944.08 | kPa | Joback Calculated Property |
| Inp | [1664.00; 1664.00] |
|
|
| Inp | 1664.00 | NIST | |
| Inp | 1664.00 | NIST | |
| Tboil | 566.43 | K | Relay (... Calculated Property |
| Tc | 782.23 | K | Relay (... Calculated Property |
| Tfus | 284.69 | K | Relay (... Calculated Property |
| Vc | 0.587 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [384.72; 451.17] | J/mol×K | [625.19; 848.10] |
|
| Cp,gas | 384.72 | J/mol×K | 625.19 | Joback Calculated Property |
| Cp,gas | 397.78 | J/mol×K | 662.34 | Joback Calculated Property |
| Cp,gas | 410.00 | J/mol×K | 699.49 | Joback Calculated Property |
| Cp,gas | 421.43 | J/mol×K | 736.64 | Joback Calculated Property |
| Cp,gas | 432.08 | J/mol×K | 773.79 | Joback Calculated Property |
| Cp,gas | 441.98 | J/mol×K | 810.94 | Joback Calculated Property |
| Cp,gas | 451.17 | J/mol×K | 848.10 | Joback Calculated Property |
| η | [0.0001922; 0.0013949] | Pa×s | [384.63; 625.19] |
|
| η | 0.0013949 | Pa×s | 384.63 | Joback Calculated Property |
| η | 0.0008577 | Pa×s | 424.72 | Joback Calculated Property |
| η | 0.0005736 | Pa×s | 464.82 | Joback Calculated Property |
| η | 0.0004089 | Pa×s | 504.91 | Joback Calculated Property |
| η | 0.0003063 | Pa×s | 545.00 | Joback Calculated Property |
| η | 0.0002388 | Pa×s | 585.10 | Joback Calculated Property |
| η | 0.0001922 | Pa×s | 625.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutyric acid, 3-methylphenyl ester.
Sources
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