- InChI
- InChI=1S/C12H15BrO3/c1-15-10-5-7-11(8-6-10)16-12(14)4-2-3-9-13/h5-8H,2-4,9H2,1H3
- InChI Key
- SGXORFYTHBWRII-UHFFFAOYSA-N
- Formula
- C12H15BrO3
- SMILES
- COc1ccc(OC(=O)CCCCBr)cc1
- Molecular Weight1
- 287.15
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -171.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -416.64 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.25 | kJ/mol | Joback Calculated Property |
| log10WS | -3.59 | Crippen Calculated Property | |
| logPoct/wat | 3.166 | Crippen Calculated Property | |
| McVol | 186.990 | ml/mol | McGowan Calculated Property |
| Pc | 2613.74 | kPa | Joback Calculated Property |
| Inp | [1951.00; 1951.00] |
|
|
| Inp | 1951.00 | NIST | |
| Inp | 1951.00 | NIST | |
| Tboil | 670.49 | K | Joback Calculated Property |
| Tc | 886.84 | K | Joback Calculated Property |
| Tfus | 418.13 | K | Joback Calculated Property |
| Vc | 0.704 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [458.95; 527.40] | J/mol×K | [670.49; 886.84] |
|
| Cp,gas | 458.95 | J/mol×K | 670.49 | Joback Calculated Property |
| Cp,gas | 472.42 | J/mol×K | 706.55 | Joback Calculated Property |
| Cp,gas | 485.04 | J/mol×K | 742.61 | Joback Calculated Property |
| Cp,gas | 496.84 | J/mol×K | 778.66 | Joback Calculated Property |
| Cp,gas | 507.82 | J/mol×K | 814.72 | Joback Calculated Property |
| Cp,gas | 518.00 | J/mol×K | 850.78 | Joback Calculated Property |
| Cp,gas | 527.40 | J/mol×K | 886.84 | Joback Calculated Property |
| η | [0.0001333; 0.0009634] | Pa×s | [418.13; 670.49] |
|
| η | 0.0009634 | Pa×s | 418.13 | Joback Calculated Property |
| η | 0.0005959 | Pa×s | 460.19 | Joback Calculated Property |
| η | 0.0003995 | Pa×s | 502.25 | Joback Calculated Property |
| η | 0.0002849 | Pa×s | 544.31 | Joback Calculated Property |
| η | 0.0002132 | Pa×s | 586.37 | Joback Calculated Property |
| η | 0.0001659 | Pa×s | 628.43 | Joback Calculated Property |
| η | 0.0001333 | Pa×s | 670.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Bromovaleric acid, 4-methoxyphenyl ester.
Sources
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