- InChI
- InChI=1S/C16H10ClF2NO3/c17-10-1-3-13(4-2-10)20-15(21)5-6-16(22)23-14-8-11(18)7-12(19)9-14/h1-9H,(H,20,21)/b6-5+
- InChI Key
- HFAUZDHXXZHRQK-AATRIKPKSA-N
- Formula
- C16H10ClF2NO3
- SMILES
-
O=C(C=CC(=O)Oc1cc(F)cc(F)c1)Nc
1ccc(Cl)cc1 - Molecular Weight1
- 337.70
- Other Names
-
- Fumaric acid, monoamide, N-(4-chlorophenyl)-, 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 | 0.7842 | Relay (1.0) Calculated Property | |
| ΔfG° | -315.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -643.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.718 | Crippen Calculated Property | |
| McVol | 219.250 | ml/mol | McGowan Calculated Property |
| Pc | 2289.32 | kPa | Joback Calculated Property |
| Inp | 2812.00 | NIST | |
| Tboil | 637.73 | K | Relay (1.0) Calculated Property |
| Tc | 936.91 | K | Relay (1.0) Calculated Property |
| Tfus | 401.75 | K | Relay (1.0) Calculated Property |
| Vc | 0.765 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [590.54; 638.03] | J/mol×K | [854.24; 1085.51] | 
|
| Cp,gas | 590.54 | J/mol×K | 854.24 | Joback Calculated Property |
| Cp,gas | 600.61 | J/mol×K | 892.79 | Joback Calculated Property |
| Cp,gas | 609.74 | J/mol×K | 931.33 | Joback Calculated Property |
| Cp,gas | 618.00 | J/mol×K | 969.88 | Joback Calculated Property |
| Cp,gas | 625.43 | J/mol×K | 1008.42 | Joback Calculated Property |
| Cp,gas | 632.08 | J/mol×K | 1046.97 | Joback Calculated Property |
| Cp,gas | 638.03 | J/mol×K | 1085.51 | Joback Calculated Property |
Similar Compounds
Sources
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