- InChI
- InChI=1S/C12H14BrNO3/c1-3-17-11(15)8-14(2)12(16)9-6-4-5-7-10(9)13/h4-7H,3,8H2,1-2H3
- InChI Key
- FQPKGVVKAKLULP-UHFFFAOYSA-N
- Formula
- C12H14BrNO3
- SMILES
- CCOC(=O)CN(C)C(=O)c1ccccc1Br
- Molecular Weight1
- 300.15
- ω : Acentric Factor.
- 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).
- 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 | 0.6419 | Relay (1.0) Calculated Property | |
| ΔfG° | -84.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -445.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.20 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.084 | Crippen Calculated Property | |
| McVol | 192.670 | ml/mol | McGowan Calculated Property |
| Pc | 2835.36 | kPa | Joback Calculated Property |
| Inp | 2019.00 | NIST | |
| Tboil | 609.75 | K | Relay (1.0) Calculated Property |
| Tc | 813.54 | K | Relay (1.0) Calculated Property |
| Tfus | 328.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.688 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [485.82; 547.84] | J/mol×K | [714.38; 936.36] | 
|
| Cp,gas | 485.82 | J/mol×K | 714.38 | Joback Calculated Property |
| Cp,gas | 498.31 | J/mol×K | 751.38 | Joback Calculated Property |
| Cp,gas | 509.88 | J/mol×K | 788.37 | Joback Calculated Property |
| Cp,gas | 520.58 | J/mol×K | 825.37 | Joback Calculated Property |
| Cp,gas | 530.45 | J/mol×K | 862.36 | Joback Calculated Property |
| Cp,gas | 539.52 | J/mol×K | 899.36 | Joback Calculated Property |
| Cp,gas | 547.84 | J/mol×K | 936.36 | Joback Calculated Property |
Similar Compounds
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Sources
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