- InChI
- InChI=1S/C17H13F2NO3/c1-20(14-5-3-2-4-6-14)16(21)7-8-17(22)23-15-10-12(18)9-13(19)11-15/h2-11H,1H3/b8-7+
- InChI Key
- PWQXQXKJMUTZSQ-BQYQJAHWSA-N
- Formula
- C17H13F2NO3
- SMILES
-
CN(C(=O)C=CC(=O)Oc1cc(F)cc(F)c
1)c1ccccc1 - Molecular Weight1
- 317.29
- Other Names
-
- Fumaric acid, monoamide, N-methyl-N-phenyl-, 3,5-fluorophenyl ester
- 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 | 0.7458 | Relay (1.0) Calculated Property | |
| ΔfG° | -263.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -632.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.089 | Crippen Calculated Property | |
| McVol | 221.100 | ml/mol | McGowan Calculated Property |
| Pc | 2165.35 | kPa | Joback Calculated Property |
| Inp | 2343.00 | NIST | |
| Tboil | 621.60 | K | Relay (1.0) Calculated Property |
| Tc | 900.61 | K | Relay (1.0) Calculated Property |
| Tfus | 363.02 | K | Relay (1.0) Calculated Property |
| Vc | 0.787 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [614.77; 675.55] | J/mol×K | [796.98; 1019.81] | 
|
| Cp,gas | 614.77 | J/mol×K | 796.98 | Joback Calculated Property |
| Cp,gas | 627.24 | J/mol×K | 834.12 | Joback Calculated Property |
| Cp,gas | 638.68 | J/mol×K | 871.26 | Joback Calculated Property |
| Cp,gas | 649.17 | J/mol×K | 908.39 | Joback Calculated Property |
| Cp,gas | 658.77 | J/mol×K | 945.53 | Joback Calculated Property |
| Cp,gas | 667.54 | J/mol×K | 982.67 | Joback Calculated Property |
| Cp,gas | 675.55 | J/mol×K | 1019.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, monoamide, N-methyl-N-phenyl-, 3,5-difluorophenyl ester.
Sources
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