- InChI
- InChI=1S/C12H11F5O2/c1-4(2)5(3)19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h4-5H,1-3H3
- InChI Key
- WYIQGISADCVNPE-UHFFFAOYSA-N
- Formula
- C12H11F5O2
- SMILES
-
CC(C)C(C)OC(=O)c1c(F)c(F)c(F)c
(F)c1F - Molecular Weight1
- 282.21
- CAS
- 99483-14-4
- Other Names
-
- 1,2-dimethylpropyl pentafluorobenzoate
- Pentafluorobenzoic acid, 3-methylbut-2-yl ester
- 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.
- I : 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 | 0.6172 | Relay (... Calculated Property | |
| ΔfG° | -1098.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1171.00 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 30.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.16 | kJ/mol | Relay (... Calculated Property |
| IE | 9.72 | eV | Relay (... Calculated Property |
| log10WS | -5.59 | Relay (... Calculated Property | |
| logPoct/wat | 3.583 | Crippen Calculated Property | |
| McVol | 172.470 | ml/mol | McGowan Calculated Property |
| Pc | 1928.74 | kPa | Joback Calculated Property |
| Inp | [1237.00; 1264.00] |
|
|
| Inp | 1241.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1237.00 | NIST | |
| Inp | 1264.00 | NIST | |
| Inp | 1256.00 | NIST | |
| Inp | 1243.00 | NIST | |
| I | [1475.00; 1502.00] |
|
|
| I | 1490.00 | NIST | |
| I | 1485.00 | NIST | |
| I | 1475.00 | NIST | |
| I | 1502.00 | NIST | |
| I | 1490.00 | NIST | |
| Tboil | 488.47 | K | Relay (... Calculated Property |
| Tc | 678.64 | K | Relay (... Calculated Property |
| Tfus | 277.18 | K | Relay (... Calculated Property |
| Vc | 0.643 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [433.62; 495.68] | J/mol×K | [597.30; 773.55] |
|
| Cp,gas | 433.62 | J/mol×K | 597.30 | Joback Calculated Property |
| Cp,gas | 445.22 | J/mol×K | 626.67 | Joback Calculated Property |
| Cp,gas | 456.33 | J/mol×K | 656.05 | Joback Calculated Property |
| Cp,gas | 466.92 | J/mol×K | 685.42 | Joback Calculated Property |
| Cp,gas | 477.02 | J/mol×K | 714.80 | Joback Calculated Property |
| Cp,gas | 486.60 | J/mol×K | 744.17 | Joback Calculated Property |
| Cp,gas | 495.68 | J/mol×K | 773.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methylbutan-2-yl 2,3,4,5,6-pentafluorobenzoate.
Sources
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