- InChI
- InChI=1S/C13H16ClFO2/c1-2-3-4-5-9-17-13(16)10-7-6-8-11(14)12(10)15/h6-8H,2-5,9H2,1H3
- InChI Key
- YFRSPDVBDUHKAP-UHFFFAOYSA-N
- Formula
- C13H16ClFO2
- SMILES
- CCCCCCOC(=O)c1cccc(Cl)c1F
- Molecular Weight1
- 258.72
- 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 | 0.6948 | Relay (1.0) Calculated Property | |
| ΔfG° | -288.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -590.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.216 | Crippen Calculated Property | |
| McVol | 191.720 | ml/mol | McGowan Calculated Property |
| Pc | 2064.24 | kPa | Joback Calculated Property |
| Inp | [1817.00; 1817.00] |
|
|
| Inp | 1817.00 | NIST | |
| Inp | 1817.00 | NIST | |
| Tboil | 565.09 | K | Relay (1.0) Calculated Property |
| Tc | 768.05 | K | Relay (1.0) Calculated Property |
| Tfus | 262.19 | K | Relay (1.0) Calculated Property |
| Vc | 0.708 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [478.71; 550.25] | J/mol×K | [646.47; 846.27] |
|
| Cp,gas | 478.71 | J/mol×K | 646.47 | Joback Calculated Property |
| Cp,gas | 492.49 | J/mol×K | 679.77 | Joback Calculated Property |
| Cp,gas | 505.51 | J/mol×K | 713.07 | Joback Calculated Property |
| Cp,gas | 517.78 | J/mol×K | 746.37 | Joback Calculated Property |
| Cp,gas | 529.32 | J/mol×K | 779.67 | Joback Calculated Property |
| Cp,gas | 540.13 | J/mol×K | 812.97 | Joback Calculated Property |
| Cp,gas | 550.25 | J/mol×K | 846.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chloro-2-fluorobenzoic acid, hexyl ester.
Sources
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