- InChI
- InChI=1S/C14H13F3O2/c1-3-5-12(4-2)19-13(18)10-6-8-11(9-7-10)14(15,16)17/h6-9,12H,4H2,1-2H3
- InChI Key
- CFPNBHIGWOVRLH-UHFFFAOYSA-N
- Formula
- C14H13F3O2
- SMILES
-
CC#CC(CC)OC(=O)c1ccc(C(F)(F)F)
cc1 - Molecular Weight1
- 270.25
- 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 | 0.5242 | Relay (1.0) Calculated Property | |
| ΔfG° | -445.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -771.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.664 | Crippen Calculated Property | |
| McVol | 188.510 | ml/mol | McGowan Calculated Property |
| Pc | 2167.36 | kPa | Joback Calculated Property |
| Inp | [1487.00; 1487.00] |
|
|
| Inp | 1487.00 | NIST | |
| Inp | 1487.00 | NIST | |
| Tboil | 524.44 | K | Relay (1.0) Calculated Property |
| Tc | 731.44 | K | Relay (1.0) Calculated Property |
| Tfus | 335.91 | K | Relay (1.0) Calculated Property |
| Vc | 0.662 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [480.30; 553.01] | J/mol×K | [630.81; 841.27] |
|
| Cp,gas | 480.30 | J/mol×K | 630.81 | Joback Calculated Property |
| Cp,gas | 494.66 | J/mol×K | 665.89 | Joback Calculated Property |
| Cp,gas | 508.06 | J/mol×K | 700.96 | Joback Calculated Property |
| Cp,gas | 520.56 | J/mol×K | 736.04 | Joback Calculated Property |
| Cp,gas | 532.19 | J/mol×K | 771.12 | Joback Calculated Property |
| Cp,gas | 542.99 | J/mol×K | 806.20 | Joback Calculated Property |
| Cp,gas | 553.01 | J/mol×K | 841.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Trifluoromethyl)benzoic acid, hex-4-yn-3-yl ester.
Sources
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