- InChI
- InChI=1S/C12H12F3NO2/c13-9-4-3-8(10(14)11(9)15)12(17)16-6-7-2-1-5-18-7/h3-4,7H,1-2,5-6H2,(H,16,17)
- InChI Key
- IDBKYQDSGBWNNT-UHFFFAOYSA-N
- Formula
- C12H12F3NO2
- SMILES
- O=C(NCC1CCCO1)c1ccc(F)c(F)c1F
- Molecular Weight1
- 259.22
- 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 | 0.6156 | Relay (1.0) Calculated Property | |
| ΔfG° | -539.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -768.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.013 | Crippen Calculated Property | |
| McVol | 168.050 | ml/mol | McGowan Calculated Property |
| Pc | 2571.50 | kPa | Joback Calculated Property |
| Inp | 1716.00 | NIST | |
| Tboil | 578.72 | K | Relay (1.0) Calculated Property |
| Tc | 807.91 | K | Relay (1.0) Calculated Property |
| Tfus | 335.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.623 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [461.16; 530.71] | J/mol×K | [659.66; 867.35] | 
|
| Cp,gas | 461.16 | J/mol×K | 659.66 | Joback Calculated Property |
| Cp,gas | 474.90 | J/mol×K | 694.28 | Joback Calculated Property |
| Cp,gas | 487.75 | J/mol×K | 728.89 | Joback Calculated Property |
| Cp,gas | 499.71 | J/mol×K | 763.51 | Joback Calculated Property |
| Cp,gas | 510.84 | J/mol×K | 798.12 | Joback Calculated Property |
| Cp,gas | 521.16 | J/mol×K | 832.74 | Joback Calculated Property |
| Cp,gas | 530.71 | J/mol×K | 867.35 | Joback Calculated Property |
Similar Compounds
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Sources
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