- InChI
- InChI=1S/C13H5F5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H
- InChI Key
- WZPWTXZSQHIABL-UHFFFAOYSA-N
- Formula
- C13H5F5O2
- SMILES
-
O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1c
cccc1 - Molecular Weight1
- 288.17
- 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 | 0.6351 | Relay (1.0) Calculated Property | |
| ΔfG° | -1049.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -915.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.601 | Crippen Calculated Property | |
| McVol | 162.800 | ml/mol | McGowan Calculated Property |
| Pc | 2269.73 | kPa | Joback Calculated Property |
| Inp | [1499.00; 1499.00] |
|
|
| Inp | 1499.00 | NIST | |
| Inp | 1499.00 | NIST | |
| Tboil | 531.25 | K | Relay (1.0) Calculated Property |
| Tc | 770.95 | K | Relay (1.0) Calculated Property |
| Tfus | 304.80 | K | Relay (1.0) Calculated Property |
| Vc | 0.609 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [236.83; 481.22] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 5.06200e+01 | |||
| Coefficient B | 7.87700e-01 | |||
| Coefficient C | -3.98000e-04 | |||
| Coefficient D | 4.09000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 236.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 281.29 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 321.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 356.45 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 387.41 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 414.13 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 436.75 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 455.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 470.16 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 481.22 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, pentafluorophenyl ester.
Sources
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