- InChI
- InChI=1S/C13H17FO2/c1-3-5-10(2)9-16-13(15)11-6-4-7-12(14)8-11/h4,6-8,10H,3,5,9H2,1-2H3
- InChI Key
- POAIQFAYNHZCNV-UHFFFAOYSA-N
- Formula
- C13H17FO2
- SMILES
- CCCC(C)COC(=O)c1cccc(F)c1
- Molecular Weight1
- 224.27
- 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 | 0.6149 | Relay (1.0) Calculated Property | |
| ΔfG° | -269.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -604.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.419 | Crippen Calculated Property | |
| McVol | 179.480 | ml/mol | McGowan Calculated Property |
| Pc | 2181.56 | kPa | Joback Calculated Property |
| Inp | 1539.00 | NIST | |
| Tboil | 540.59 | K | Relay (1.0) Calculated Property |
| Tc | 731.40 | K | Relay (1.0) Calculated Property |
| Tfus | 227.87 | K | Relay (1.0) Calculated Property |
| Vc | 0.650 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [451.56; 530.78] | J/mol×K | [603.62; 802.32] | 
|
| Cp,gas | 451.56 | J/mol×K | 603.62 | Joback Calculated Property |
| Cp,gas | 466.76 | J/mol×K | 636.74 | Joback Calculated Property |
| Cp,gas | 481.13 | J/mol×K | 669.85 | Joback Calculated Property |
| Cp,gas | 494.70 | J/mol×K | 702.97 | Joback Calculated Property |
| Cp,gas | 507.49 | J/mol×K | 736.09 | Joback Calculated Property |
| Cp,gas | 519.51 | J/mol×K | 769.21 | Joback Calculated Property |
| Cp,gas | 530.78 | J/mol×K | 802.32 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Fluorobenzoic acid, 2-methylpentyl ester.
Sources
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