- InChI
- InChI=1S/C13H16ClFO3/c1-9(6-7-17-2)8-18-13(16)10-4-3-5-11(14)12(10)15/h3-5,9H,6-8H2,1-2H3
- InChI Key
- SGMQPTHYGIDLIJ-UHFFFAOYSA-N
- Formula
- C13H16ClFO3
- SMILES
- COCCC(C)COC(=O)c1cccc(Cl)c1F
- Molecular Weight1
- 274.72
- 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 | 0.6802 | Relay (... Calculated Property | |
| ΔfG° | -396.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -714.38 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 30.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.82 | kJ/mol | Relay (... Calculated Property |
| IE | 9.11 | eV | Relay (... Calculated Property |
| log10WS | -3.89 | Relay (... Calculated Property | |
| logPoct/wat | 3.308 | Crippen Calculated Property | |
| McVol | 197.590 | ml/mol | McGowan Calculated Property |
| Pc | 2047.46 | kPa | Joback Calculated Property |
| Inp | 1868.00 | NIST | |
| Tboil | 582.40 | K | Relay (... Calculated Property |
| Tc | 778.08 | K | Relay (... Calculated Property |
| Tfus | 260.02 | K | Relay (... Calculated Property |
| Vc | 0.705 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [505.07; 576.24] | J/mol×K | [668.45; 870.17] | 
|
| Cp,gas | 505.07 | J/mol×K | 668.45 | Joback Calculated Property |
| Cp,gas | 518.90 | J/mol×K | 702.07 | Joback Calculated Property |
| Cp,gas | 531.93 | J/mol×K | 735.69 | Joback Calculated Property |
| Cp,gas | 544.18 | J/mol×K | 769.31 | Joback Calculated Property |
| Cp,gas | 555.64 | J/mol×K | 802.93 | Joback Calculated Property |
| Cp,gas | 566.33 | J/mol×K | 836.55 | Joback Calculated Property |
| Cp,gas | 576.24 | J/mol×K | 870.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chloro-2-fluorobenzoic acid, 4-methoxy-2-methylbutyl ester.
Sources
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