- InChI
- InChI=1S/C12H11F5O2/c1-3-4-5(2)19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h5H,3-4H2,1-2H3
- InChI Key
- BKCNCJFSIBDJLT-UHFFFAOYSA-N
- Formula
- C12H11F5O2
- SMILES
-
CCCC(C)OC(=O)c1c(F)c(F)c(F)c(F
)c1F - Molecular Weight1
- 282.21
- CAS
- 99483-15-5
- Other Names
-
- 1-Methylbutyl pentafluorobenzoate
- Pentan-2-yl 2,3,4,5,6-pentafluorobenzoate
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -1095.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1342.46 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.58 | kJ/mol | Joback Calculated Property |
| log10WS | -5.16 | Crippen Calculated Property | |
| logPoct/wat | 3.728 | Crippen Calculated Property | |
| McVol | 172.470 | ml/mol | McGowan Calculated Property |
| Pc | 1915.26 | kPa | Joback Calculated Property |
| Inp | [1247.00; 1277.00] |
|
|
| Inp | 1253.00 | NIST | |
| Inp | 1257.00 | NIST | |
| Inp | 1247.00 | NIST | |
| Inp | 1277.00 | NIST | |
| Inp | 1255.00 | NIST | |
| Inp | 1277.00 | NIST | |
| Inp | 1253.00 | NIST | |
| I | [1483.00; 1518.00] |
|
|
| I | 1506.00 | NIST | |
| I | 1498.00 | NIST | |
| I | 1483.00 | NIST | |
| I | 1518.00 | NIST | |
| I | 1518.00 | NIST | |
| I | 1506.00 | NIST | |
| Tboil | 597.74 | K | Joback Calculated Property |
| Tc | 771.09 | K | Joback Calculated Property |
| Tfus | 374.13 | K | Joback Calculated Property |
| Vc | 0.708 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [433.19; 494.19] | J/mol×K | [597.74; 771.09] |
|
| Cp,gas | 433.19 | J/mol×K | 597.74 | Joback Calculated Property |
| Cp,gas | 444.56 | J/mol×K | 626.63 | Joback Calculated Property |
| Cp,gas | 455.45 | J/mol×K | 655.52 | Joback Calculated Property |
| Cp,gas | 465.86 | J/mol×K | 684.41 | Joback Calculated Property |
| Cp,gas | 475.78 | J/mol×K | 713.31 | Joback Calculated Property |
| Cp,gas | 485.23 | J/mol×K | 742.20 | Joback Calculated Property |
| Cp,gas | 494.19 | J/mol×K | 771.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pentafluorobenzoic acid, 2-pentyl ester.
Sources
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