- InChI
- InChI=1S/C13H13FO2/c1-3-6-12(4-2)16-13(15)10-7-5-8-11(14)9-10/h5,7-9,12H,4H2,1-2H3
- InChI Key
- JMDVXLOXFREVAM-UHFFFAOYSA-N
- Formula
- C13H13FO2
- SMILES
- CC#CC(CC)OC(=O)c1cccc(F)c1
- Molecular Weight1
- 220.24
- 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° | -67.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -260.48 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.57 | kJ/mol | Joback Calculated Property |
| log10WS | -4.05 | Crippen Calculated Property | |
| logPoct/wat | 2.784 | Crippen Calculated Property | |
| McVol | 170.880 | ml/mol | McGowan Calculated Property |
| Pc | 2548.19 | kPa | Joback Calculated Property |
| Inp | 1530.20 | NIST | |
| Tboil | 612.62 | K | Joback Calculated Property |
| Tc | 834.59 | K | Joback Calculated Property |
| Tfus | 439.06 | K | Joback Calculated Property |
| Vc | 0.653 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [411.31; 485.56] | J/mol×K | [612.62; 834.59] | 
|
| Cp,gas | 411.31 | J/mol×K | 612.62 | Joback Calculated Property |
| Cp,gas | 425.81 | J/mol×K | 649.62 | Joback Calculated Property |
| Cp,gas | 439.43 | J/mol×K | 686.61 | Joback Calculated Property |
| Cp,gas | 452.20 | J/mol×K | 723.61 | Joback Calculated Property |
| Cp,gas | 464.13 | J/mol×K | 760.60 | Joback Calculated Property |
| Cp,gas | 475.25 | J/mol×K | 797.60 | Joback Calculated Property |
| Cp,gas | 485.56 | J/mol×K | 834.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Fluorobenzoic acid, hex-4-yn-3-yl ester.
Sources
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