- InChI
- InChI=1S/C18H11F3O2/c19-18(20,21)15-8-5-13(6-9-15)17(22)23-16-10-7-12-3-1-2-4-14(12)11-16/h1-11H
- InChI Key
- JEXVIZIXUSHXKS-UHFFFAOYSA-N
- Formula
- C18H11F3O2
- SMILES
-
O=C(Oc1ccc2ccccc2c1)c1ccc(C(F)
(F)F)cc1 - Molecular Weight1
- 316.27
- 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 | 0.6891 | Relay (1.0) Calculated Property | |
| ΔfG° | -402.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -738.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.078 | Crippen Calculated Property | |
| McVol | 210.250 | ml/mol | McGowan Calculated Property |
| Pc | 2185.64 | kPa | Joback Calculated Property |
| Inp | [2150.00; 2150.00] |
|
|
| Inp | 2150.00 | NIST | |
| Inp | 2150.00 | NIST | |
| Tboil | 662.97 | K | Relay (1.0) Calculated Property |
| Tc | 932.85 | K | Relay (1.0) Calculated Property |
| Tfus | 392.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.766 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [580.59; 643.89] | J/mol×K | [764.41; 998.28] |
|
| Cp,gas | 580.59 | J/mol×K | 764.41 | Joback Calculated Property |
| Cp,gas | 593.54 | J/mol×K | 803.39 | Joback Calculated Property |
| Cp,gas | 605.38 | J/mol×K | 842.37 | Joback Calculated Property |
| Cp,gas | 616.23 | J/mol×K | 881.34 | Joback Calculated Property |
| Cp,gas | 626.19 | J/mol×K | 920.32 | Joback Calculated Property |
| Cp,gas | 635.37 | J/mol×K | 959.30 | Joback Calculated Property |
| Cp,gas | 643.89 | J/mol×K | 998.28 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Trifluoromethylbenzoic acid, 2-naphthyl ester.
Sources
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