- InChI
- InChI=1S/C12H12BrNO2/c13-8-2-1-3-12(15)16-11-6-4-10(9-14)5-7-11/h4-7H,1-3,8H2
- InChI Key
- YBQWTJJVCQTMTG-UHFFFAOYSA-N
- Formula
- C12H12BrNO2
- SMILES
- N#Cc1ccc(OC(=O)CCCCBr)cc1
- Molecular Weight1
- 282.13
- 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° | 66.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -119.54 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.31 | kJ/mol | Joback Calculated Property |
| log10WS | -3.83 | Crippen Calculated Property | |
| logPoct/wat | 3.029 | Crippen Calculated Property | |
| McVol | 182.500 | ml/mol | McGowan Calculated Property |
| Pc | 2592.49 | kPa | Joback Calculated Property |
| Inp | 2013.00 | NIST | |
| Tboil | 750.15 | K | Joback Calculated Property |
| Tc | 980.70 | K | Joback Calculated Property |
| Tfus | 460.89 | K | Joback Calculated Property |
| Vc | 0.712 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [453.01; 506.60] | J/mol×K | [750.15; 980.70] | 
|
| Cp,gas | 453.01 | J/mol×K | 750.15 | Joback Calculated Property |
| Cp,gas | 463.88 | J/mol×K | 788.57 | Joback Calculated Property |
| Cp,gas | 473.92 | J/mol×K | 827.00 | Joback Calculated Property |
| Cp,gas | 483.19 | J/mol×K | 865.42 | Joback Calculated Property |
| Cp,gas | 491.70 | J/mol×K | 903.85 | Joback Calculated Property |
| Cp,gas | 499.49 | J/mol×K | 942.27 | Joback Calculated Property |
| Cp,gas | 506.60 | J/mol×K | 980.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Bromovaleric acid, 4-cyanophenyl ester.
Sources
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