- InChI
- InChI=1S/C17H19F3O2/c1-4-5-6-15(11-12(2)3)22-16(21)13-7-9-14(10-8-13)17(18,19)20/h7-10,12,15H,4,11H2,1-3H3
- InChI Key
- DVPQLGWTAQYDJJ-UHFFFAOYSA-N
- Formula
- C17H19F3O2
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1ccc(C(F)
(F)F)cc1 - Molecular Weight1
- 312.33
- 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 | 0.5860 | Relay (1.0) Calculated Property | |
| ΔfG° | -422.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -839.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.690 | Crippen Calculated Property | |
| McVol | 230.780 | ml/mol | McGowan Calculated Property |
| Pc | 1696.30 | kPa | Joback Calculated Property |
| Inp | 1669.00 | NIST | |
| Tboil | 550.96 | K | Relay (1.0) Calculated Property |
| Tc | 757.01 | K | Relay (1.0) Calculated Property |
| Tfus | 317.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.814 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [637.00; 717.80] | J/mol×K | [699.01; 904.33] | 
|
| Cp,gas | 637.00 | J/mol×K | 699.01 | Joback Calculated Property |
| Cp,gas | 652.91 | J/mol×K | 733.23 | Joback Calculated Property |
| Cp,gas | 667.77 | J/mol×K | 767.45 | Joback Calculated Property |
| Cp,gas | 681.65 | J/mol×K | 801.67 | Joback Calculated Property |
| Cp,gas | 694.58 | J/mol×K | 835.89 | Joback Calculated Property |
| Cp,gas | 706.62 | J/mol×K | 870.11 | Joback Calculated Property |
| Cp,gas | 717.80 | J/mol×K | 904.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Trifluoromethyl)benzoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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