- InChI
- InChI=1S/C12H15BrO2/c1-10-5-4-6-11(9-10)15-12(14)7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3
- InChI Key
- ODJQMFULZXKNIQ-UHFFFAOYSA-N
- Formula
- C12H15BrO2
- SMILES
- Cc1cccc(OC(=O)CCCCBr)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 | 0.7178 | Relay (1.0) Calculated Property | |
| ΔfG° | -66.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -368.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.466 | Crippen Calculated Property | |
| McVol | 181.120 | ml/mol | McGowan Calculated Property |
| Pc | 2659.77 | kPa | Joback Calculated Property |
| Inp | [1789.00; 1789.00] |
|
|
| Inp | 1789.00 | NIST | |
| Inp | 1789.00 | NIST | |
| Tboil | 581.27 | K | Relay (1.0) Calculated Property |
| Tc | 792.95 | K | Relay (1.0) Calculated Property |
| Tfus | 290.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.640 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [433.91; 503.90] | J/mol×K | [648.07; 867.01] |
|
| Cp,gas | 433.91 | J/mol×K | 648.07 | Joback Calculated Property |
| Cp,gas | 447.63 | J/mol×K | 684.56 | Joback Calculated Property |
| Cp,gas | 460.50 | J/mol×K | 721.05 | Joback Calculated Property |
| Cp,gas | 472.52 | J/mol×K | 757.54 | Joback Calculated Property |
| Cp,gas | 483.75 | J/mol×K | 794.03 | Joback Calculated Property |
| Cp,gas | 494.20 | J/mol×K | 830.52 | Joback Calculated Property |
| Cp,gas | 503.90 | J/mol×K | 867.01 | Joback Calculated Property |
| η | [0.0001717; 0.0013207] | Pa×s | [395.90; 648.07] |
|
| η | 0.0013207 | Pa×s | 395.90 | Joback Calculated Property |
| η | 0.0007985 | Pa×s | 437.93 | Joback Calculated Property |
| η | 0.0005273 | Pa×s | 479.96 | Joback Calculated Property |
| η | 0.0003722 | Pa×s | 521.99 | Joback Calculated Property |
| η | 0.0002768 | Pa×s | 564.01 | Joback Calculated Property |
| η | 0.0002144 | Pa×s | 606.04 | Joback Calculated Property |
| η | 0.0001717 | Pa×s | 648.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Bromovaleric acid, 3-methylphenyl ester.
Sources
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