- InChI
- InChI=1S/C13H11BrFNO3/c1-2-7-16-12(17)5-6-13(18)19-11-4-3-9(15)8-10(11)14/h2-6,8H,1,7H2,(H,16,17)/b6-5+
- InChI Key
- OMXQAJJJLBKDFL-AATRIKPKSA-N
- Formula
- C13H11BrFNO3
- SMILES
-
C=CCNC(=O)C=CC(=O)Oc1ccc(F)cc1
Br - Molecular Weight1
- 328.13
- 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° | -134.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -329.10 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 39.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.38 | kJ/mol | Joback Calculated Property |
| log10WS | -4.04 | Crippen Calculated Property | |
| logPoct/wat | 2.352 | Crippen Calculated Property | |
| McVol | 199.930 | ml/mol | McGowan Calculated Property |
| Pc | 2698.60 | kPa | Joback Calculated Property |
| Inp | [2336.00; 2336.00] |
|
|
| Inp | 2336.00 | NIST | |
| Inp | 2336.00 | NIST | |
| Tboil | 780.08 | K | Joback Calculated Property |
| Tc | 1003.90 | K | Joback Calculated Property |
| Tfus | 516.03 | K | Joback Calculated Property |
| Vc | 0.761 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [505.02; 556.59] | J/mol×K | [780.08; 1003.90] |
|
| Cp,gas | 505.02 | J/mol×K | 780.08 | Joback Calculated Property |
| Cp,gas | 515.39 | J/mol×K | 817.38 | Joback Calculated Property |
| Cp,gas | 524.99 | J/mol×K | 854.69 | Joback Calculated Property |
| Cp,gas | 533.85 | J/mol×K | 891.99 | Joback Calculated Property |
| Cp,gas | 542.04 | J/mol×K | 929.30 | Joback Calculated Property |
| Cp,gas | 549.60 | J/mol×K | 966.60 | Joback Calculated Property |
| Cp,gas | 556.59 | J/mol×K | 1003.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, monoamide, N-allyl-, 2-bromo-4-fluorophenyl ester.
Sources
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