- InChI
- InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3
- InChI Key
- PWNAWOCHVWERAR-UHFFFAOYSA-N
- Formula
- C16H12ClF4N3O4
- SMILES
-
CCN(Cc1c(F)cccc1Cl)c1c([N+](=O
)[O-])cc(C(F)(F)F)cc1[N+](=O)[ O-] - Molecular Weight1
- 421.73
- CAS
- 62924-70-3
- Other Names
-
- 2-Chloro-N-(2,6-dinitro-4-(trifluoromethyl)phenyl)-N-ethyl-6-fluorobenzenemethanamine
- CGA-41065
- Flumetralin
- Flumetraline
- Prime+
- 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).
- 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 | 0.8788 | Relay (1.0) Calculated Property | |
| ΔfG° | -345.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -684.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 58.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| log10WS | [-6.78; -6.78] |
|
|
| log10WS | -6.78 | Aq. Solubility Prediction | |
| log10WS | -6.78 | Estimated Solubility | |
| logPoct/wat | 5.341 | Crippen Calculated Property | |
| McVol | 252.920 | ml/mol | McGowan Calculated Property |
| Pc | 1821.61 | kPa | Joback Calculated Property |
| Tboil | 643.38 | K | Relay (1.0) Calculated Property |
| Tc | 962.10 | K | Relay (1.0) Calculated Property |
| Tfus | 372.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.865 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [759.01; 804.91] | J/mol×K | [991.14; 1236.56] |
|
| Cp,gas | 759.01 | J/mol×K | 991.14 | Joback Calculated Property |
| Cp,gas | 768.07 | J/mol×K | 1032.04 | Joback Calculated Property |
| Cp,gas | 776.41 | J/mol×K | 1072.95 | Joback Calculated Property |
| Cp,gas | 784.15 | J/mol×K | 1113.85 | Joback Calculated Property |
| Cp,gas | 791.40 | J/mol×K | 1154.75 | Joback Calculated Property |
| Cp,gas | 798.28 | J/mol×K | 1195.66 | Joback Calculated Property |
| Cp,gas | 804.91 | J/mol×K | 1236.56 | Joback Calculated Property |
Similar Compounds
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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