- InChI
- InChI=1S/C11H10BrNO2/c12-7-1-2-11(14)15-10-5-3-9(8-13)4-6-10/h3-6H,1-2,7H2
- InChI Key
- GRWOXAONZBZBSY-UHFFFAOYSA-N
- Formula
- C11H10BrNO2
- SMILES
- N#Cc1ccc(OC(=O)CCCBr)cc1
- Molecular Weight1
- 268.11
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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° | 58.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -98.90 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.09 | kJ/mol | Joback Calculated Property |
| log10WS | -3.41 | Crippen Calculated Property | |
| logPoct/wat | 2.639 | Crippen Calculated Property | |
| McVol | 168.410 | ml/mol | McGowan Calculated Property |
| Pc | 2865.80 | kPa | Joback Calculated Property |
| Inp | [1884.00; 1884.00] |
|
|
| Inp | 1884.00 | NIST | |
| Inp | 1884.00 | NIST | |
| Tboil | 727.27 | K | Joback Calculated Property |
| Tc | 962.07 | K | Joback Calculated Property |
| Tfus | 449.62 | K | Joback Calculated Property |
| Vc | 0.655 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [402.16; 452.50] | J/mol×K | [727.27; 962.07] |
|
| Cp,gas | 402.16 | J/mol×K | 727.27 | Joback Calculated Property |
| Cp,gas | 412.41 | J/mol×K | 766.40 | Joback Calculated Property |
| Cp,gas | 421.87 | J/mol×K | 805.54 | Joback Calculated Property |
| Cp,gas | 430.58 | J/mol×K | 844.67 | Joback Calculated Property |
| Cp,gas | 438.57 | J/mol×K | 883.80 | Joback Calculated Property |
| Cp,gas | 445.87 | J/mol×K | 922.93 | Joback Calculated Property |
| Cp,gas | 452.50 | J/mol×K | 962.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutyric acid, 4-cyanophenyl ester.
Sources
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