- InChI
- InChI=1S/C12H15BrO2/c1-9-6-10(2)8-11(7-9)15-12(14)4-3-5-13/h6-8H,3-5H2,1-2H3
- InChI Key
- AQZLOSMCHRIGGX-UHFFFAOYSA-N
- Formula
- C12H15BrO2
- SMILES
- Cc1cc(C)cc(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).
- 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 | 0.7216 | Relay (1.0) Calculated Property | |
| ΔfG° | -76.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -380.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.384 | Crippen Calculated Property | |
| McVol | 181.120 | ml/mol | McGowan Calculated Property |
| Pc | 2619.09 | kPa | Joback Calculated Property |
| Inp | [1760.00; 1760.00] |
|
|
| Inp | 1760.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Tboil | 578.66 | K | Relay (1.0) Calculated Property |
| Tc | 792.58 | K | Relay (1.0) Calculated Property |
| Tfus | 308.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.641 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [432.95; 502.29] | J/mol×K | [653.05; 872.87] |
|
| Cp,gas | 432.95 | J/mol×K | 653.05 | Joback Calculated Property |
| Cp,gas | 446.49 | J/mol×K | 689.69 | Joback Calculated Property |
| Cp,gas | 459.21 | J/mol×K | 726.32 | Joback Calculated Property |
| Cp,gas | 471.13 | J/mol×K | 762.96 | Joback Calculated Property |
| Cp,gas | 482.26 | J/mol×K | 799.60 | Joback Calculated Property |
| Cp,gas | 492.64 | J/mol×K | 836.24 | Joback Calculated Property |
| Cp,gas | 502.29 | J/mol×K | 872.87 | Joback Calculated Property |
| η | [0.0001702; 0.0010897] | Pa×s | [408.42; 653.05] |
|
| η | 0.0010897 | Pa×s | 408.42 | Joback Calculated Property |
| η | 0.0006949 | Pa×s | 449.19 | Joback Calculated Property |
| η | 0.0004776 | Pa×s | 489.96 | Joback Calculated Property |
| η | 0.0003477 | Pa×s | 530.74 | Joback Calculated Property |
| η | 0.0002649 | Pa×s | 571.51 | Joback Calculated Property |
| η | 0.0002092 | Pa×s | 612.28 | Joback Calculated Property |
| η | 0.0001702 | Pa×s | 653.05 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutyric acid, 3,5-dimethylphenyl ester.
Sources
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