- InChI
- InChI=1S/C18H21F3O4/c1-11-8-12(10-17(2,3)9-11)24-15(22)13-6-4-5-7-14(13)25-16(23)18(19,20)21/h4-7,11-12H,8-10H2,1-3H3
- InChI Key
- PVJSRYNUQOGADZ-UHFFFAOYSA-N
- Formula
- C18H21F3O4
- SMILES
-
CC1CC(OC(=O)c2ccccc2OC(=O)C(F)
(F)F)CC(C)(C)C1 - Molecular Weight1
- 358.35
- 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 | 0.6757 | Relay (1.0) Calculated Property | |
| ΔfG° | -842.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1402.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.526 | Crippen Calculated Property | |
| McVol | 250.050 | ml/mol | McGowan Calculated Property |
| Pc | 1639.10 | kPa | Joback Calculated Property |
| Inp | 1838.00 | NIST | |
| Tboil | 595.20 | K | Relay (1.0) Calculated Property |
| Tc | 787.22 | K | Relay (1.0) Calculated Property |
| Tfus | 298.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.898 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [782.35; 876.23] | J/mol×K | [800.51; 1016.26] | 
|
| Cp,gas | 782.35 | J/mol×K | 800.51 | Joback Calculated Property |
| Cp,gas | 799.81 | J/mol×K | 836.47 | Joback Calculated Property |
| Cp,gas | 816.39 | J/mol×K | 872.43 | Joback Calculated Property |
| Cp,gas | 832.20 | J/mol×K | 908.39 | Joback Calculated Property |
| Cp,gas | 847.37 | J/mol×K | 944.34 | Joback Calculated Property |
| Cp,gas | 862.01 | J/mol×K | 980.30 | Joback Calculated Property |
| Cp,gas | 876.23 | J/mol×K | 1016.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,3,5-Trimethylcyclohexyl 2-(trifluoroacetyloxy)benzoate.
Sources
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