- InChI
- InChI=1S/C11H9F5O2/c1-3-4(2)18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1-2H3
- InChI Key
- NYBFFHZPCUJMMG-UHFFFAOYSA-N
- Formula
- C11H9F5O2
- SMILES
-
CCC(C)OC(=O)c1c(F)c(F)c(F)c(F)
c1F - Molecular Weight1
- 268.18
- CAS
- 99483-12-2
- Other Names
-
- 1-methylpropyl 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° | -1104.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1321.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.35 | kJ/mol | Joback Calculated Property |
| log10WS | -4.74 | Crippen Calculated Property | |
| logPoct/wat | 3.337 | Crippen Calculated Property | |
| McVol | 158.380 | ml/mol | McGowan Calculated Property |
| Pc | 2086.93 | kPa | Joback Calculated Property |
| Inp | [1165.00; 1177.00] |
|
|
| Inp | 1170.00 | NIST | |
| Inp | 1177.00 | NIST | |
| Inp | 1165.00 | NIST | |
| Inp | 1171.00 | NIST | |
| Inp | 1170.00 | NIST | |
| Inp | 1171.00 | NIST | |
| I | [1408.00; 1444.00] |
|
|
| I | 1424.00 | NIST | |
| I | 1421.00 | NIST | |
| I | 1408.00 | NIST | |
| I | 1444.00 | NIST | |
| I | 1424.00 | NIST | |
| I | 1444.00 | NIST | |
| Tboil | 574.86 | K | Joback Calculated Property |
| Tc | 749.37 | K | Joback Calculated Property |
| Tfus | 362.86 | K | Joback Calculated Property |
| Vc | 0.651 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [385.86; 442.76] | J/mol×K | [574.86; 749.37] |
|
| Cp,gas | 385.86 | J/mol×K | 574.86 | Joback Calculated Property |
| Cp,gas | 396.43 | J/mol×K | 603.95 | Joback Calculated Property |
| Cp,gas | 406.57 | J/mol×K | 633.03 | Joback Calculated Property |
| Cp,gas | 416.27 | J/mol×K | 662.12 | Joback Calculated Property |
| Cp,gas | 425.54 | J/mol×K | 691.20 | Joback Calculated Property |
| Cp,gas | 434.37 | J/mol×K | 720.29 | Joback Calculated Property |
| Cp,gas | 442.76 | J/mol×K | 749.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pentafluorobenzoic acid, 2-butyl ester.
Sources
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