- InChI
- InChI=1S/C13H7F3O2/c14-9-3-1-2-8(4-9)13(17)18-12-6-10(15)5-11(16)7-12/h1-7H
- InChI Key
- INKWJDUDXIXGOJ-UHFFFAOYSA-N
- Formula
- C13H7F3O2
- SMILES
-
O=C(Oc1cc(F)cc(F)c1)c1cccc(F)c
1 - Molecular Weight1
- 252.19
- 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 | 0.6285 | Relay (... Calculated Property | |
| ΔfG° | -563.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -697.52 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 28.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.71 | kJ/mol | Relay (... Calculated Property |
| IE | 9.07 | eV | Relay (... Calculated Property |
| log10WS | -5.08 | Relay (... Calculated Property | |
| logPoct/wat | 3.323 | Crippen Calculated Property | |
| McVol | 159.260 | ml/mol | McGowan Calculated Property |
| Pc | 2662.52 | kPa | Joback Calculated Property |
| Inp | [1535.00; 1535.00] |
|
|
| Inp | 1535.00 | NIST | |
| Inp | 1535.00 | NIST | |
| Tboil | 553.43 | K | Relay (... Calculated Property |
| Tc | 810.05 | K | Relay (... Calculated Property |
| Tfus | 312.84 | K | Relay (... Calculated Property |
| Vc | 0.605 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [387.86; 447.69] | J/mol×K | [639.24; 856.53] |
|
| Cp,gas | 387.86 | J/mol×K | 639.24 | Joback Calculated Property |
| Cp,gas | 399.84 | J/mol×K | 675.45 | Joback Calculated Property |
| Cp,gas | 410.99 | J/mol×K | 711.67 | Joback Calculated Property |
| Cp,gas | 421.33 | J/mol×K | 747.88 | Joback Calculated Property |
| Cp,gas | 430.88 | J/mol×K | 784.10 | Joback Calculated Property |
| Cp,gas | 439.66 | J/mol×K | 820.31 | Joback Calculated Property |
| Cp,gas | 447.69 | J/mol×K | 856.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Fluorobenzoic acid, 3,5-difluorophenyl ester.
Sources
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