- InChI
- InChI=1S/C16H18F2O2/c1-4-5-7-12(10-11(2)3)20-16(19)15-13(17)8-6-9-14(15)18/h6,8-9,11-12H,4,10H2,1-3H3
- InChI Key
- XMSIREIWTIXZDM-UHFFFAOYSA-N
- Formula
- C16H18F2O2
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1c(F)cccc
1F - Molecular Weight1
- 280.31
- 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° | -248.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -535.26 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.71 | kJ/mol | Joback Calculated Property |
| log10WS | -5.39 | Crippen Calculated Property | |
| logPoct/wat | 3.950 | Crippen Calculated Property | |
| McVol | 214.920 | ml/mol | McGowan Calculated Property |
| Pc | 1856.31 | kPa | Joback Calculated Property |
| Inp | [1730.60; 1730.60] |
|
|
| Inp | 1730.60 | NIST | |
| Inp | 1730.60 | NIST | |
| Tboil | 685.07 | K | Joback Calculated Property |
| Tc | 892.11 | K | Joback Calculated Property |
| Tfus | 470.98 | K | Joback Calculated Property |
| Vc | 0.834 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [572.27; 652.19] | J/mol×K | [685.07; 892.11] |
|
| Cp,gas | 572.27 | J/mol×K | 685.07 | Joback Calculated Property |
| Cp,gas | 587.83 | J/mol×K | 719.58 | Joback Calculated Property |
| Cp,gas | 602.47 | J/mol×K | 754.08 | Joback Calculated Property |
| Cp,gas | 616.21 | J/mol×K | 788.59 | Joback Calculated Property |
| Cp,gas | 629.06 | J/mol×K | 823.10 | Joback Calculated Property |
| Cp,gas | 641.04 | J/mol×K | 857.60 | Joback Calculated Property |
| Cp,gas | 652.19 | J/mol×K | 892.11 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Difluorobenzoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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