- InChI
- InChI=1S/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3
- InChI Key
- UXJRQNXHCZKHRJ-UHFFFAOYSA-N
- Formula
- C8H3F5O2
- SMILES
- COC(=O)c1c(F)c(F)c(F)c(F)c1F
- Molecular Weight1
- 226.10
- CAS
- 36629-42-2
- Other Names
-
- Pentafluorobenzoic acid, methyl 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 | 0.5361 | Relay (... Calculated Property | |
| ΔfG° | -1127.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1083.21 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 26.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.26 | kJ/mol | Relay (... Calculated Property |
| IE | 9.83 | eV | Relay (... Calculated Property |
| log10WS | -4.43 | Relay (... Calculated Property | |
| logPoct/wat | 2.169 | Crippen Calculated Property | |
| McVol | 116.110 | ml/mol | McGowan Calculated Property |
| Pc | 2744.03 | kPa | Joback Calculated Property |
| Inp | [943.00; 992.00] |
|
|
| Inp | 946.00 | NIST | |
| Inp | 957.00 | NIST | |
| Inp | 982.00 | NIST | |
| Inp | 992.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 943.00 | NIST | |
| Inp | 956.00 | NIST | |
| Inp | 946.00 | NIST | |
| I | [1260.00; 1353.00] |
|
|
| I | 1305.00 | NIST | |
| I | 1308.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1260.00 | NIST | |
| I | 1352.00 | NIST | |
| I | 1325.00 | NIST | |
| I | 1353.00 | NIST | |
| Tboil | 447.66 | K | Relay (... Calculated Property |
| Tc | 638.89 | K | Relay (... Calculated Property |
| Tfus | 285.88 | K | Relay (... Calculated Property |
| Vc | 0.444 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [254.56; 294.93] | J/mol×K | [506.66; 682.22] |
|
| Cp,gas | 254.56 | J/mol×K | 506.66 | Joback Calculated Property |
| Cp,gas | 261.92 | J/mol×K | 535.92 | Joback Calculated Property |
| Cp,gas | 269.04 | J/mol×K | 565.18 | Joback Calculated Property |
| Cp,gas | 275.90 | J/mol×K | 594.44 | Joback Calculated Property |
| Cp,gas | 282.51 | J/mol×K | 623.70 | Joback Calculated Property |
| Cp,gas | 288.86 | J/mol×K | 652.96 | Joback Calculated Property |
| Cp,gas | 294.93 | J/mol×K | 682.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl pentafluorobenzoate.
Sources
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