- InChI
- InChI=1S/C13H16ClFO2/c1-3-5-9(2)8-17-13(16)10-6-4-7-11(14)12(10)15/h4,6-7,9H,3,5,8H2,1-2H3
- InChI Key
- OHLHFIVCYOSEQR-UHFFFAOYSA-N
- Formula
- C13H16ClFO2
- SMILES
- CCCC(C)COC(=O)c1cccc(Cl)c1F
- Molecular Weight1
- 258.72
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -291.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -559.99 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.47 | kJ/mol | Joback Calculated Property |
| log10WS | -4.58 | Crippen Calculated Property | |
| logPoct/wat | 4.072 | Crippen Calculated Property | |
| McVol | 191.720 | ml/mol | McGowan Calculated Property |
| Pc | 2079.33 | kPa | Joback Calculated Property |
| Inp | 1745.00 | NIST | |
| Tboil | 646.03 | K | Joback Calculated Property |
| Tc | 849.49 | K | Joback Calculated Property |
| Tfus | 375.40 | K | Joback Calculated Property |
| Vc | 0.741 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [479.19; 551.92] | J/mol×K | [646.03; 849.49] | 
|
| Cp,gas | 479.19 | J/mol×K | 646.03 | Joback Calculated Property |
| Cp,gas | 493.27 | J/mol×K | 679.94 | Joback Calculated Property |
| Cp,gas | 506.54 | J/mol×K | 713.85 | Joback Calculated Property |
| Cp,gas | 519.02 | J/mol×K | 747.76 | Joback Calculated Property |
| Cp,gas | 530.74 | J/mol×K | 781.67 | Joback Calculated Property |
| Cp,gas | 541.70 | J/mol×K | 815.58 | Joback Calculated Property |
| Cp,gas | 551.92 | J/mol×K | 849.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chloro-2-fluorobenzoic acid, 2-methylpentyl ester.
Sources
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