- InChI
- InChI=1S/C13H12BrNO3/c1-2-9-15-12(16)7-8-13(17)18-11-5-3-10(14)4-6-11/h2-8H,1,9H2,(H,15,16)/b8-7+
- InChI Key
- KNHGDANWWLGUKN-BQYQJAHWSA-N
- Formula
- C13H12BrNO3
- SMILES
-
C=CCNC(=O)C=CC(=O)Oc1ccc(Br)cc
1 - Molecular Weight1
- 310.14
- 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 | 0.6822 | Relay (1.0) Calculated Property | |
| ΔfG° | 70.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -310.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.213 | Crippen Calculated Property | |
| McVol | 198.160 | ml/mol | McGowan Calculated Property |
| Pc | 2875.03 | kPa | Joback Calculated Property |
| Inp | 2464.00 | NIST | |
| Tboil | 624.78 | K | Relay (1.0) Calculated Property |
| Tc | 851.91 | K | Relay (1.0) Calculated Property |
| Tfus | 351.40 | K | Relay (1.0) Calculated Property |
| Vc | 0.650 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [498.93; 553.27] | J/mol×K | [775.83; 1007.71] | 
|
| Cp,gas | 498.93 | J/mol×K | 775.83 | Joback Calculated Property |
| Cp,gas | 509.91 | J/mol×K | 814.48 | Joback Calculated Property |
| Cp,gas | 520.03 | J/mol×K | 853.12 | Joback Calculated Property |
| Cp,gas | 529.36 | J/mol×K | 891.77 | Joback Calculated Property |
| Cp,gas | 537.98 | J/mol×K | 930.42 | Joback Calculated Property |
| Cp,gas | 545.92 | J/mol×K | 969.07 | Joback Calculated Property |
| Cp,gas | 553.27 | J/mol×K | 1007.71 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, monoamide, N-allyl-, 4-bromophenyl ester.
Sources
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