- InChI
- InChI=1S/C14H7F5O2/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)21-6-7-4-2-1-3-5-7/h1-5H,6H2
- InChI Key
- WLPUFAZAMBXLPF-UHFFFAOYSA-N
- Formula
- C14H7F5O2
- SMILES
-
O=C(OCc1ccccc1)c1c(F)c(F)c(F)c
(F)c1F - Molecular Weight1
- 302.20
- CAS
- 104856-46-4
- Other Names
-
- Benzyl 2,3,4,5,6-pentafluorobenzoate
- Benzoic acid, pentafluoro-, phenylmethyl ester
- Benzenemethanol, 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° | -964.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1141.93 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.69 | kJ/mol | Joback Calculated Property |
| log10WS | -5.48 | Crippen Calculated Property | |
| logPoct/wat | 3.739 | Crippen Calculated Property | |
| McVol | 176.890 | ml/mol | McGowan Calculated Property |
| Pc | 2155.30 | kPa | Joback Calculated Property |
| Inp | [1583.00; 1613.00] |
|
|
| Inp | 1583.00 | NIST | |
| Inp | 1613.00 | NIST | |
| Inp | 1583.00 | NIST | |
| Inp | 1613.00 | NIST | |
| I | [2180.00; 2180.00] |
|
|
| I | 2180.00 | NIST | |
| I | 2180.00 | NIST | |
| Tboil | 670.62 | K | Joback Calculated Property |
| Tc | 868.93 | K | Joback Calculated Property |
| Tfus | 438.09 | K | Joback Calculated Property |
| Vc | 0.718 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [450.93; 507.68] | J/mol×K | [670.62; 868.93] |
|
| Cp,gas | 450.93 | J/mol×K | 670.62 | Joback Calculated Property |
| Cp,gas | 462.10 | J/mol×K | 703.67 | Joback Calculated Property |
| Cp,gas | 472.57 | J/mol×K | 736.72 | Joback Calculated Property |
| Cp,gas | 482.36 | J/mol×K | 769.77 | Joback Calculated Property |
| Cp,gas | 491.46 | J/mol×K | 802.83 | Joback Calculated Property |
| Cp,gas | 499.90 | J/mol×K | 835.88 | Joback Calculated Property |
| Cp,gas | 507.68 | J/mol×K | 868.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pentafluorobenzoic acid, benzyl ester.
Sources
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