- InChI
- InChI=1S/C16H10BrF2NO3/c17-13-3-1-2-4-14(13)20-15(21)5-6-16(22)23-12-8-10(18)7-11(19)9-12/h1-9H,(H,20,21)/b6-5+
- InChI Key
- IDSBBDZGAFTYLY-AATRIKPKSA-N
- Formula
- C16H10BrF2NO3
- SMILES
-
O=C(C=CC(=O)Oc1cc(F)cc(F)c1)Nc
1ccccc1Br - Molecular Weight1
- 382.16
- Other Names
-
- Fumaric acid, monoamide, N-(2-bromophenyl)-, 3,5-fluorophenyl ester
- 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° | -288.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -487.50 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 45.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.84 | kJ/mol | Joback Calculated Property |
| log10WS | -5.32 | Crippen Calculated Property | |
| logPoct/wat | 3.828 | Crippen Calculated Property | |
| McVol | 224.510 | ml/mol | McGowan Calculated Property |
| Pc | 2540.49 | kPa | Joback Calculated Property |
| Inp | [2669.00; 2669.00] |
|
|
| Inp | 2669.00 | NIST | |
| Inp | 2669.00 | NIST | |
| Tboil | 882.97 | K | Joback Calculated Property |
| Tc | 1120.65 | K | Joback Calculated Property |
| Tfus | 591.13 | K | Joback Calculated Property |
| Vc | 0.859 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [598.68; 644.64] | J/mol×K | [882.97; 1120.65] |
|
| Cp,gas | 598.68 | J/mol×K | 882.97 | Joback Calculated Property |
| Cp,gas | 608.32 | J/mol×K | 922.58 | Joback Calculated Property |
| Cp,gas | 617.08 | J/mol×K | 962.20 | Joback Calculated Property |
| Cp,gas | 625.02 | J/mol×K | 1001.81 | Joback Calculated Property |
| Cp,gas | 632.21 | J/mol×K | 1041.43 | Joback Calculated Property |
| Cp,gas | 638.73 | J/mol×K | 1081.04 | Joback Calculated Property |
| Cp,gas | 644.64 | J/mol×K | 1120.65 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, monoamide, N-(2-bromophenyl)-, 3,5-difluorophenyl ester.
Sources
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