- InChI
- InChI=1S/C12H9F3O2/c1-3-8(2)17-11(16)9-4-6-10(7-5-9)12(13,14)15/h1,4-8H,2H3
- InChI Key
- BAVOMQHSSVKTEP-UHFFFAOYSA-N
- Formula
- C12H9F3O2
- SMILES
-
C#CC(C)OC(=O)c1ccc(C(F)(F)F)cc
1 - Molecular Weight1
- 242.19
- 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 | 0.4764 | Relay (1.0) Calculated Property | |
| ΔfG° | -441.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -754.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.884 | Crippen Calculated Property | |
| McVol | 160.330 | ml/mol | McGowan Calculated Property |
| Pc | 2581.96 | kPa | Joback Calculated Property |
| Inp | [1250.00; 1250.00] |
|
|
| Inp | 1250.00 | NIST | |
| Inp | 1250.00 | NIST | |
| Tboil | 499.39 | K | Relay (1.0) Calculated Property |
| Tc | 695.07 | K | Relay (1.0) Calculated Property |
| Tfus | 336.68 | K | Relay (1.0) Calculated Property |
| Vc | 0.564 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [382.80; 446.84] | J/mol×K | [566.17; 773.39] |
|
| Cp,gas | 382.80 | J/mol×K | 566.17 | Joback Calculated Property |
| Cp,gas | 395.53 | J/mol×K | 600.71 | Joback Calculated Property |
| Cp,gas | 407.38 | J/mol×K | 635.24 | Joback Calculated Property |
| Cp,gas | 418.39 | J/mol×K | 669.78 | Joback Calculated Property |
| Cp,gas | 428.61 | J/mol×K | 704.31 | Joback Calculated Property |
| Cp,gas | 438.08 | J/mol×K | 738.85 | Joback Calculated Property |
| Cp,gas | 446.84 | J/mol×K | 773.39 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Trifluoromethyl)benzoic acid, but-3-yn-2-yl ester.
Sources
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