- InChI
- InChI=1S/C13H14F3NO2/c14-13(15,16)10-5-3-9(4-6-10)12(18)17-8-11-2-1-7-19-11/h3-6,11H,1-2,7-8H2,(H,17,18)
- InChI Key
- XACSBSLCRWPCHJ-UHFFFAOYSA-N
- Formula
- C13H14F3NO2
- SMILES
-
O=C(NCC1CCCO1)c1ccc(C(F)(F)F)c
c1 - Molecular Weight1
- 273.25
- 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 | 0.6105 | Relay (1.0) Calculated Property | |
| ΔfG° | -509.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -932.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.614 | Crippen Calculated Property | |
| McVol | 182.140 | ml/mol | McGowan Calculated Property |
| Pc | 2453.17 | kPa | Joback Calculated Property |
| Inp | [1786.00; 1786.00] |
|
|
| Inp | 1786.00 | NIST | |
| Inp | 1786.00 | NIST | |
| Tboil | 594.90 | K | Relay (1.0) Calculated Property |
| Tc | 817.32 | K | Relay (1.0) Calculated Property |
| Tfus | 368.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.670 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [517.21; 591.96] | J/mol×K | [669.35; 883.16] |
|
| Cp,gas | 517.21 | J/mol×K | 669.35 | Joback Calculated Property |
| Cp,gas | 532.30 | J/mol×K | 704.99 | Joback Calculated Property |
| Cp,gas | 546.23 | J/mol×K | 740.62 | Joback Calculated Property |
| Cp,gas | 559.10 | J/mol×K | 776.26 | Joback Calculated Property |
| Cp,gas | 570.96 | J/mol×K | 811.89 | Joback Calculated Property |
| Cp,gas | 581.89 | J/mol×K | 847.53 | Joback Calculated Property |
| Cp,gas | 591.96 | J/mol×K | 883.16 | Joback Calculated Property |
Similar Compounds
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Sources
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