- InChI
- InChI=1S/C9H15F3O2/c1-3-5-6-7(4-2)14-8(13)9(10,11)12/h7H,3-6H2,1-2H3
- InChI Key
- ISBQSSHMLYEHKL-UHFFFAOYSA-N
- Formula
- C9H15F3O2
- SMILES
- CCCCC(CC)OC(=O)C(F)(F)F
- Molecular Weight1
- 212.21
- CAS
- 90991-69-8
- 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 | 0.4856 | Relay (1.0) Calculated Property | |
| ΔfG° | -793.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1142.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.54 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.061 | Crippen Calculated Property | |
| McVol | 150.420 | ml/mol | McGowan Calculated Property |
| Pc | 2175.46 | kPa | Joback Calculated Property |
| Inp | [878.00; 878.00] |
|
|
| Inp | 878.00 | NIST | |
| Inp | 878.00 | NIST | |
| Tboil | 417.27 | K | Relay (1.0) Calculated Property |
| Tc | 537.84 | K | Relay (1.0) Calculated Property |
| Tfus | 196.09 | K | Relay (1.0) Calculated Property |
| Vc | 0.552 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [350.52; 419.35] | J/mol×K | [475.75; 638.38] |
|
| Cp,gas | 350.52 | J/mol×K | 475.75 | Joback Calculated Property |
| Cp,gas | 363.33 | J/mol×K | 502.85 | Joback Calculated Property |
| Cp,gas | 375.59 | J/mol×K | 529.96 | Joback Calculated Property |
| Cp,gas | 387.31 | J/mol×K | 557.06 | Joback Calculated Property |
| Cp,gas | 398.50 | J/mol×K | 584.17 | Joback Calculated Property |
| Cp,gas | 409.17 | J/mol×K | 611.27 | Joback Calculated Property |
| Cp,gas | 419.35 | J/mol×K | 638.38 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Heptanol, trifluoroacetate.
Sources
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