- InChI
- InChI=1S/C12H9F5O2/c1-5(2)3-4-19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h3H,4H2,1-2H3
- InChI Key
- DCHOROKVNQCKKX-UHFFFAOYSA-N
- Formula
- C12H9F5O2
- SMILES
-
CC(C)=CCOC(=O)c1c(F)c(F)c(F)c(
F)c1F - Molecular Weight1
- 280.19
- CAS
- 958998-46-4
- Other Names
-
- Pentafluorobenzoic acid, 3-methylbut-2-enyl 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.
- 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 | 0.5961 | Relay (... Calculated Property | |
| ΔfG° | -1021.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1062.04 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 36.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.79 | kJ/mol | Relay (... Calculated Property |
| IE | 9.28 | eV | Relay (... Calculated Property |
| log10WS | -5.90 | Relay (... Calculated Property | |
| logPoct/wat | 3.505 | Crippen Calculated Property | |
| McVol | 168.170 | ml/mol | McGowan Calculated Property |
| Pc | 2000.12 | kPa | Joback Calculated Property |
| Inp | [1337.00; 1337.00] |
|
|
| Inp | 1337.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Tboil | 504.17 | K | Relay (... Calculated Property |
| Tc | 692.87 | K | Relay (... Calculated Property |
| Tfus | 281.81 | K | Relay (... Calculated Property |
| Vc | 0.619 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [412.02; 469.11] | J/mol×K | [602.22; 781.38] |
|
| Cp,gas | 412.02 | J/mol×K | 602.22 | Joback Calculated Property |
| Cp,gas | 422.74 | J/mol×K | 632.08 | Joback Calculated Property |
| Cp,gas | 432.97 | J/mol×K | 661.94 | Joback Calculated Property |
| Cp,gas | 442.72 | J/mol×K | 691.80 | Joback Calculated Property |
| Cp,gas | 451.98 | J/mol×K | 721.66 | Joback Calculated Property |
| Cp,gas | 460.78 | J/mol×K | 751.52 | Joback Calculated Property |
| Cp,gas | 469.11 | J/mol×K | 781.38 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methylbut-2-en-1-yl 2,3,4,5,6-pentafluorobenzoate.
Sources
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