- InChI
- InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
- InChI Key
- XBNGYFFABRKICK-UHFFFAOYSA-N
- Formula
- C6HF5O
- SMILES
- Oc1c(F)c(F)c(F)c(F)c1F
- Molecular Weight1
- 184.06
- CAS
- 771-61-9
- Other Names
-
- 2,3,4,5,6-Pentafluorophenol
- C6F5OH
- Pentafluorophenol
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρc : Critical density (kg/m3).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5020 | KDB | |
| ΔcH°solid | -2374.70 ± 2.00 | kJ/mol | NIST |
| ΔfG° | -1055.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -957.10 ± 2.00 | kJ/mol | NIST |
| ΔfH°solid | -1024.50 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 24.96 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 67.40 ± 1.60 | kJ/mol | NIST |
| ΔvapH° | 52.20 ± 0.40 | kJ/mol | NIST |
| IE | [9.20; 9.37] | eV |
|
| IE | 9.20 ± 0.02 | eV | NIST |
| IE | 9.37 ± 0.02 | eV | NIST |
| logPoct/wat | 2.088 | Crippen Calculated Property | |
| McVol | 86.360 | ml/mol | McGowan Calculated Property |
| Pc | [3800.00; 4000.00] | kPa |
|
| Pc | 4000.00 | kPa | KDB |
| Pc | 3800.00 ± 300.00 | kPa | NIST |
| ρc | [528.26; 533.78] | kg/m3 |
|
| ρc | 533.78 ± 25.77 | kg/m3 | NIST |
| ρc | 528.26 ± 5.28 | kg/m3 | NIST |
| S°solid,1 bar | [227.10; 242.84] | J/mol×K |
|
| S°solid,1 bar | 242.84 | J/mol×K | NIST |
| S°solid,1 bar | 227.10 | J/mol×K | NIST |
| Tboil | [416.00; 418.79] | K |
|
| Tboil | 418.79 | K | KDB |
| Tboil | 416.00 | K | NIST |
| Tboil | 416.00 | K | NIST |
| Tboil | 416.20 | K | NIST |
| Tc | [605.00; 609.00] | K |
|
| Tc | 609.00 | K | KDB |
| Tc | 605.00 ± 5.00 | K | NIST |
| Tc | 609.00 ± 6.08 | K | NIST |
| Tfus | 305.90 | K | KDB |
| Ttriple | [305.18; 310.62] | K |
|
| Ttriple | 305.18 ± 0.02 | K | NIST |
| Ttriple | 310.62 ± 0.02 | K | NIST |
| Ttriple | 305.18 ± 0.02 | K | NIST |
| Ttriple | 310.62 ± 0.02 | K | NIST |
| Vc | 0.348 | m3/kmol | KDB |
| Zc | 0.2749070 | KDB |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [201.30; 260.66] | J/mol×K | [298.15; 298.15] |
|
| Cp,solid | 260.66 | J/mol×K | 298.15 | NIST |
| Cp,solid | 201.30 | J/mol×K | 298.15 | NIST |
| ΔfusH | [1.16; 16.41] | kJ/mol | [287.00; 310.60] |
|
| ΔfusH | 1.16 | kJ/mol | 287.00 | NIST |
| ΔfusH | 1.16 | kJ/mol | 287.00 | NIST |
| ΔfusH | 12.85 | kJ/mol | 305.18 | NIST |
| ΔfusH | 12.85 | kJ/mol | 305.18 | NIST |
| ΔfusH | 16.41 | kJ/mol | 310.60 | NIST |
| ΔfusH | 16.41 | kJ/mol | 310.60 | NIST |
| ΔfusH | 16.41 | kJ/mol | 310.60 | NIST |
| ΔsubH | 67.40 ± 1.70 | kJ/mol | 286.00 | NIST |
| ΔvapH | 44.20 | kJ/mol | 403.00 | NIST |
| ΔfusS | [4.04; 52.83] | J/mol×K | [287.00; 310.60] |
|
| ΔfusS | 4.04 | J/mol×K | 287.00 | NIST |
| ΔfusS | 4.04 | J/mol×K | 287.00 | NIST |
| ΔfusS | 42.09 | J/mol×K | 305.18 | NIST |
| ΔfusS | 42.09 | J/mol×K | 305.18 | NIST |
| ΔfusS | 52.83 | J/mol×K | 310.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [143.59; 255.96] | 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 | 4.22600e+01 | |||
| Coefficient B | 4.70500e-01 | |||
| Coefficient C | -4.04000e-04 | |||
| Coefficient D | 1.47200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 143.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 164.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 182.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 197.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 210.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 221.28 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 230.85 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 239.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 247.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 255.96 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.00; 202.67] | kPa | [312.15; 444.07] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.44320e+01 | |||
| Coefficient B | -3.26908e+03 | |||
| Coefficient C | -8.56360e+01 | |||
| Temperature range, min. | 312.15 | |||
| Temperature range, max. | 444.07 | |||
| Pvap | 1.00 | kPa | 312.15 | Calculated Property |
| Pvap | 2.40 | kPa | 326.81 | Calculated Property |
| Pvap | 5.23 | kPa | 341.47 | Calculated Property |
| Pvap | 10.45 | kPa | 356.12 | Calculated Property |
| Pvap | 19.44 | kPa | 370.78 | Calculated Property |
| Pvap | 34.05 | kPa | 385.44 | Calculated Property |
| Pvap | 56.61 | kPa | 400.10 | Calculated Property |
| Pvap | 89.94 | kPa | 414.75 | Calculated Property |
| Pvap | 137.37 | kPa | 429.41 | Calculated Property |
| Pvap | 202.67 | kPa | 444.07 | Calculated Property |
| Pvap | [26.15; 3739.14] | kPa | [378.15; 604.40] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.24983e+02 | |||
| Coefficient B | -1.04583e+04 | |||
| Coefficient C | -1.60813e+01 | |||
| Coefficient D | 9.67763e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 378.15 | |||
| Temperature range, max. | 604.40 | |||
| Pvap | 26.15 | kPa | 378.15 | Calculated Property |
| Pvap | 62.97 | kPa | 403.29 | Calculated Property |
| Pvap | 133.52 | kPa | 428.43 | Calculated Property |
| Pvap | 255.92 | kPa | 453.57 | Calculated Property |
| Pvap | 452.61 | kPa | 478.71 | Calculated Property |
| Pvap | 750.73 | kPa | 503.84 | Calculated Property |
| Pvap | 1182.94 | kPa | 528.98 | Calculated Property |
| Pvap | 1789.27 | kPa | 554.12 | Calculated Property |
| Pvap | 2619.87 | kPa | 579.26 | Calculated Property |
| Pvap | 3739.14 | kPa | 604.40 | Calculated Property |
| Pvap | [26.58; 132.14] | kPa | [378.60; 428.11] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42487e+01 | |||
| Coefficient B | -3.17153e+03 | |||
| Coefficient C | -8.94470e+01 | |||
| Reference | Ambrose, 1968, 2 | |||
| Temperature range, min. | 378.60 | |||
| Temperature range, max. | 428.11 | |||
| Pvap | 26.58 | kPa | 378.60 | Calculated Property |
| Pvap | 32.63 | kPa | 384.10 | Calculated Property |
| Pvap | 39.74 | kPa | 389.60 | Calculated Property |
| Pvap | 48.06 | kPa | 395.10 | Calculated Property |
| Pvap | 57.74 | kPa | 400.60 | Calculated Property |
| Pvap | 68.93 | kPa | 406.11 | Calculated Property |
| Pvap | 81.78 | kPa | 411.61 | Calculated Property |
| Pvap | 96.48 | kPa | 417.11 | Calculated Property |
| Pvap | 113.20 | kPa | 422.61 | Calculated Property |
| Pvap | 132.14 | kPa | 428.11 | Calculated Property |
| Pvap | [26.58; 132.14] | kPa | [378.60; 428.11] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42487e+01 | |||
| Coefficient B | -3.17153e+03 | |||
| Coefficient C | -8.94470e+01 | |||
| Reference | Ambrose, 1968 | |||
| Temperature range, min. | 378.60 | |||
| Temperature range, max. | 428.11 | |||
| Pvap | 26.58 | kPa | 378.60 | Calculated Property |
| Pvap | 32.63 | kPa | 384.10 | Calculated Property |
| Pvap | 39.74 | kPa | 389.60 | Calculated Property |
| Pvap | 48.06 | kPa | 395.10 | Calculated Property |
| Pvap | 57.74 | kPa | 400.60 | Calculated Property |
| Pvap | 68.93 | kPa | 406.11 | Calculated Property |
| Pvap | 81.78 | kPa | 411.61 | Calculated Property |
| Pvap | 96.48 | kPa | 417.11 | Calculated Property |
| Pvap | 113.20 | kPa | 422.61 | Calculated Property |
| Pvap | 132.14 | kPa | 428.11 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, pentafluoro-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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