- InChI
- InChI=1S/C14H6F3NO2/c15-11-6-5-10(12(16)13(11)17)14(19)20-9-3-1-8(7-18)2-4-9/h1-6H
- InChI Key
- YGRHCLPAJIHTDB-UHFFFAOYSA-N
- Formula
- C14H6F3NO2
- SMILES
-
N#Cc1ccc(OC(=O)c2ccc(F)c(F)c2F
)cc1 - Molecular Weight1
- 277.20
- 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 | 0.6887 | Relay (1.0) Calculated Property | |
| ΔfG° | -431.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -529.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.195 | Crippen Calculated Property | |
| McVol | 174.730 | ml/mol | McGowan Calculated Property |
| Pc | 2324.78 | kPa | Joback Calculated Property |
| Inp | [1897.00; 1897.00] |
|
|
| Inp | 1897.00 | NIST | |
| Inp | 1897.00 | NIST | |
| Tboil | 601.09 | K | Relay (1.0) Calculated Property |
| Tc | 859.68 | K | Relay (1.0) Calculated Property |
| Tfus | 372.40 | K | Relay (1.0) Calculated Property |
| Vc | 0.639 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [451.62; 496.96] | J/mol×K | [769.18; 995.33] |
|
| Cp,gas | 451.62 | J/mol×K | 769.18 | Joback Calculated Property |
| Cp,gas | 461.19 | J/mol×K | 806.87 | Joback Calculated Property |
| Cp,gas | 469.93 | J/mol×K | 844.56 | Joback Calculated Property |
| Cp,gas | 477.86 | J/mol×K | 882.25 | Joback Calculated Property |
| Cp,gas | 484.99 | J/mol×K | 919.95 | Joback Calculated Property |
| Cp,gas | 491.35 | J/mol×K | 957.64 | Joback Calculated Property |
| Cp,gas | 496.96 | J/mol×K | 995.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,4-Trifluorobenzoic acid, 4-cyanophenyl ester.
Sources
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