- InChI
- InChI=1S/C16H10F3NO3/c17-10-7-11(18)9-12(8-10)23-16(22)6-5-15(21)20-14-4-2-1-3-13(14)19/h1-9H,(H,20,21)/b6-5+
- InChI Key
- ZAPGXAMCOLOTES-AATRIKPKSA-N
- Formula
- C16H10F3NO3
- SMILES
-
O=C(C=CC(=O)Oc1cc(F)cc(F)c1)Nc
1ccccc1F - Molecular Weight1
- 321.25
- Other Names
-
- Fumaric acid, monoamide, N-(2-fluorophenyl)-, 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° | -497.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -709.94 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.59 | kJ/mol | Joback Calculated Property |
| log10WS | -4.49 | Crippen Calculated Property | |
| logPoct/wat | 3.204 | Crippen Calculated Property | |
| McVol | 208.780 | ml/mol | McGowan Calculated Property |
| Pc | 2271.90 | kPa | Joback Calculated Property |
| Inp | [2402.00; 2402.00] |
|
|
| Inp | 2402.00 | NIST | |
| Inp | 2402.00 | NIST | |
| Tboil | 816.08 | K | Joback Calculated Property |
| Tc | 1036.75 | K | Joback Calculated Property |
| Tfus | 531.92 | K | Joback Calculated Property |
| Vc | 0.815 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [577.70; 629.29] | J/mol×K | [816.08; 1036.75] |
|
| Cp,gas | 577.70 | J/mol×K | 816.08 | Joback Calculated Property |
| Cp,gas | 588.43 | J/mol×K | 852.86 | Joback Calculated Property |
| Cp,gas | 598.24 | J/mol×K | 889.64 | Joback Calculated Property |
| Cp,gas | 607.19 | J/mol×K | 926.41 | Joback Calculated Property |
| Cp,gas | 615.32 | J/mol×K | 963.19 | Joback Calculated Property |
| Cp,gas | 622.66 | J/mol×K | 999.97 | Joback Calculated Property |
| Cp,gas | 629.29 | J/mol×K | 1036.75 | Joback Calculated Property |
Similar Compounds
Sources
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