- InChI
- InChI=1S/C13H16BrNO3/c1-3-8-18-12(16)9-15(2)13(17)10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3
- InChI Key
- AVFWTFHQVUMNCR-UHFFFAOYSA-N
- Formula
- C13H16BrNO3
- SMILES
-
CCCOC(=O)CN(C)C(=O)c1ccc(Br)cc
1 - Molecular Weight1
- 314.18
- 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 | 0.6992 | Relay (1.0) Calculated Property | |
| ΔfG° | -76.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -461.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.474 | Crippen Calculated Property | |
| McVol | 206.760 | ml/mol | McGowan Calculated Property |
| Pc | 2566.29 | kPa | Joback Calculated Property |
| Inp | 2165.00 | NIST | |
| Tboil | 623.32 | K | Relay (1.0) Calculated Property |
| Tc | 817.97 | K | Relay (1.0) Calculated Property |
| Tfus | 329.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.739 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [537.98; 602.50] | J/mol×K | [737.26; 955.80] | 
|
| Cp,gas | 537.98 | J/mol×K | 737.26 | Joback Calculated Property |
| Cp,gas | 550.93 | J/mol×K | 773.68 | Joback Calculated Property |
| Cp,gas | 562.95 | J/mol×K | 810.11 | Joback Calculated Property |
| Cp,gas | 574.07 | J/mol×K | 846.53 | Joback Calculated Property |
| Cp,gas | 584.35 | J/mol×K | 882.95 | Joback Calculated Property |
| Cp,gas | 593.81 | J/mol×K | 919.38 | Joback Calculated Property |
| Cp,gas | 602.50 | J/mol×K | 955.80 | Joback Calculated Property |
Similar Compounds
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Sources
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