- InChI
- InChI=1S/C16H17F3O2/c1-4-5-6-11(9-10(2)3)21-16(20)12-7-8-13(17)15(19)14(12)18/h7-8,10-11H,4,9H2,1-3H3
- InChI Key
- YMDLHXAODPRPKL-UHFFFAOYSA-N
- Formula
- C16H17F3O2
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1ccc(F)c(
F)c1F - Molecular Weight1
- 298.30
- 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° | -453.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -742.84 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 38.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.55 | kJ/mol | Joback Calculated Property |
| log10WS | -5.72 | Crippen Calculated Property | |
| logPoct/wat | 4.089 | Crippen Calculated Property | |
| McVol | 216.690 | ml/mol | McGowan Calculated Property |
| Pc | 1763.93 | kPa | Joback Calculated Property |
| Inp | [1698.40; 1698.40] |
|
|
| Inp | 1698.40 | NIST | |
| Inp | 1698.40 | NIST | |
| Tboil | 689.32 | K | Joback Calculated Property |
| Tc | 889.18 | K | Joback Calculated Property |
| Tfus | 484.09 | K | Joback Calculated Property |
| Vc | 0.852 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [579.49; 655.72] | J/mol×K | [689.32; 889.18] |
|
| Cp,gas | 579.49 | J/mol×K | 689.32 | Joback Calculated Property |
| Cp,gas | 594.25 | J/mol×K | 722.63 | Joback Calculated Property |
| Cp,gas | 608.16 | J/mol×K | 755.94 | Joback Calculated Property |
| Cp,gas | 621.26 | J/mol×K | 789.25 | Joback Calculated Property |
| Cp,gas | 633.54 | J/mol×K | 822.56 | Joback Calculated Property |
| Cp,gas | 645.02 | J/mol×K | 855.87 | Joback Calculated Property |
| Cp,gas | 655.72 | J/mol×K | 889.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,4-Trifluorobenzoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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