- InChI
- InChI=1S/C12H6ClF9O2/c13-6-3-1-2-5(7(6)14)8(23)24-4-10(17,18)12(21,22)11(19,20)9(15)16/h1-3,9H,4H2
- InChI Key
- YBSFCAMNTKNDEA-UHFFFAOYSA-N
- Formula
- C12H6ClF9O2
- SMILES
-
O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F
)F)c1cccc(Cl)c1F - Molecular Weight1
- 388.61
- 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 | 0.6563 | Relay (1.0) Calculated Property | |
| ΔfG° | -1849.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2097.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.807 | Crippen Calculated Property | |
| McVol | 191.790 | ml/mol | McGowan Calculated Property |
| Pc | 1736.11 | kPa | Joback Calculated Property |
| Inp | [1506.00; 1506.00] |
|
|
| Inp | 1506.00 | NIST | |
| Inp | 1506.00 | NIST | |
| Tboil | 530.58 | K | Relay (1.0) Calculated Property |
| Tc | 721.92 | K | Relay (1.0) Calculated Property |
| Tfus | 306.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.719 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [504.53; 557.94] | J/mol×K | [607.62; 779.99] |
|
| Cp,gas | 504.53 | J/mol×K | 607.62 | Joback Calculated Property |
| Cp,gas | 515.25 | J/mol×K | 636.35 | Joback Calculated Property |
| Cp,gas | 525.18 | J/mol×K | 665.08 | Joback Calculated Property |
| Cp,gas | 534.37 | J/mol×K | 693.80 | Joback Calculated Property |
| Cp,gas | 542.86 | J/mol×K | 722.53 | Joback Calculated Property |
| Cp,gas | 550.70 | J/mol×K | 751.26 | Joback Calculated Property |
| Cp,gas | 557.94 | J/mol×K | 779.99 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chloro-2-fluorobenzoic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester.
Sources
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