- InChI
- InChI=1S/C21H16F2O3/c1-14-7-12-18(22)19(20(14)23)21(24)26-17-10-8-16(9-11-17)25-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
- InChI Key
- HWOHMPVKLMSDKK-UHFFFAOYSA-N
- Formula
- C21H16F2O3
- SMILES
-
Cc1ccc(F)c(C(=O)Oc2ccc(OCc3ccc
cc3)cc2)c1F - Molecular Weight1
- 354.35
- 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 | 0.8146 | Relay (1.0) Calculated Property | |
| ΔfG° | -303.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -565.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.071 | Crippen Calculated Property | |
| McVol | 252.320 | ml/mol | McGowan Calculated Property |
| Pc | 1792.42 | kPa | Joback Calculated Property |
| Inp | 2810.00 | NIST | |
| Tboil | 682.66 | K | Relay (1.0) Calculated Property |
| Tc | 974.16 | K | Relay (1.0) Calculated Property |
| Tfus | 352.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.925 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [738.56; 797.49] | J/mol×K | [877.09; 1111.02] | 
|
| Cp,gas | 738.56 | J/mol×K | 877.09 | Joback Calculated Property |
| Cp,gas | 751.59 | J/mol×K | 916.08 | Joback Calculated Property |
| Cp,gas | 763.29 | J/mol×K | 955.07 | Joback Calculated Property |
| Cp,gas | 773.69 | J/mol×K | 994.05 | Joback Calculated Property |
| Cp,gas | 782.83 | J/mol×K | 1033.04 | Joback Calculated Property |
| Cp,gas | 790.75 | J/mol×K | 1072.03 | Joback Calculated Property |
| Cp,gas | 797.49 | J/mol×K | 1111.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Difluoro-3-methylbenzoic acid, 4-benzyloxyphenyl ester.
Sources
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