- InChI
- InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
- InChI Key
- IZUPBVBPLAPZRR-UHFFFAOYSA-N
- Formula
- C6HCl5O
- SMILES
- Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
- Molecular Weight1
- 266.34
- CAS
- 87-86-5
- Other Names
-
- 2,3,4,5,6-Pentachlorophenol
- Phenol, pentachloro-
- penchlorol
- 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).
- η : Dynamic viscosity (Pa×s).
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -2329.70 ± 2.90 | kJ/mol | NIST |
| ΔfG° | -140.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -232.53 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -292.50 ± 3.00 | kJ/mol | NIST |
| ΔfusH° | 15.39 | kJ/mol | Johari-... |
| ΔsubH° | 91.60 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 68.81 | kJ/mol | Joback Calculated Property |
| log10WS | [-4.44; -4.28] |
|
|
| log10WS | -4.44 | Aq. Sol... | |
| log10WS | -4.28 | Estimat... | |
| logPoct/wat | 4.659 | Crippen Calculated Property | |
| McVol | 138.710 | ml/mol | McGowan Calculated Property |
| Pc | 4114.41 | kPa | Joback Calculated Property |
| Inp | [295.80; 1775.00] |
|
|
| Inp | 1752.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1720.00 | NIST | |
| Inp | 1720.00 | NIST | |
| Inp | 1743.00 | NIST | |
| Inp | 1731.30 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1726.00 | NIST | |
| Inp | 1754.00 | NIST | |
| Inp | 1762.00 | NIST | |
| Inp | 1719.00 | NIST | |
| Inp | 1753.00 | NIST | |
| Inp | 1748.00 | NIST | |
| Inp | 1748.00 | NIST | |
| Inp | 1700.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1715.00 | NIST | |
| Inp | 1715.00 | NIST | |
| Inp | 1749.00 | NIST | |
| Inp | Outlier 295.80 | NIST | |
| Inp | Outlier 296.78 | NIST | |
| Inp | Outlier 331.10 | NIST | |
| Inp | 1752.00 | NIST | |
| Inp | 1700.00 | NIST | |
| Inp | 1749.00 | NIST | |
| I | [2821.00; 2885.00] |
|
|
| I | 2821.00 | NIST | |
| I | 2821.00 | NIST | |
| I | 2848.00 | NIST | |
| I | 2885.00 | NIST | |
| I | 2855.00 | NIST | |
| I | 2821.00 | NIST | |
| S°solid,1 bar | 253.17 | J/mol×K | NIST |
| Tboil | 583.20 | K | NIST |
| Tc | 911.48 | K | Joback Calculated Property |
| Tfus | [462.50; 463.84] | K |
|
| Tfus | 463.84 ± 0.20 | K | NIST |
| Tfus | 462.50 ± 0.10 | K | NIST |
| Tfus | 462.80 ± 0.10 | K | NIST |
| Vc | 0.474 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [231.90; 254.41] | J/mol×K | [651.05; 911.48] |
|
| Cp,gas | 231.90 | J/mol×K | 651.05 | Joback Calculated Property |
| Cp,gas | 236.15 | J/mol×K | 694.45 | Joback Calculated Property |
| Cp,gas | 240.10 | J/mol×K | 737.86 | Joback Calculated Property |
| Cp,gas | 243.82 | J/mol×K | 781.26 | Joback Calculated Property |
| Cp,gas | 247.39 | J/mol×K | 824.67 | Joback Calculated Property |
| Cp,gas | 250.89 | J/mol×K | 868.07 | Joback Calculated Property |
| Cp,gas | 254.41 | J/mol×K | 911.48 | Joback Calculated Property |
| Cp,solid | 201.96 | J/mol×K | 298.15 | NIST |
| η | [0.0000346; 0.0002475] | Pa×s | [495.20; 651.05] |
|
| η | 0.0002475 | Pa×s | 495.20 | Joback Calculated Property |
| η | 0.0001643 | Pa×s | 521.17 | Joback Calculated Property |
| η | 0.0001134 | Pa×s | 547.15 | Joback Calculated Property |
| η | 0.0000809 | Pa×s | 573.12 | Joback Calculated Property |
| η | 0.0000594 | Pa×s | 599.10 | Joback Calculated Property |
| η | 0.0000448 | Pa×s | 625.07 | Joback Calculated Property |
| η | 0.0000346 | Pa×s | 651.05 | Joback Calculated Property |
| ΔfusH | 17.15 | kJ/mol | 462.50 | NIST |
| ΔvapH | 69.00 | kJ/mol | 485.00 | NIST |
| Psub | [1.27e-03; 0.09] | kPa | [348.10; 403.20] |
|
| Psub | 1.27e-03 | kPa | 348.10 | Thermoc... |
| Psub | 2.06e-03 | kPa | 353.10 | Thermoc... |
| Psub | 3.04e-03 | kPa | 358.00 | Thermoc... |
| Psub | 4.83e-03 | kPa | 363.00 | Thermoc... |
| Psub | 6.81e-03 | kPa | 367.80 | Thermoc... |
| Psub | 9.75e-03 | kPa | 371.90 | Thermoc... |
| Psub | 0.02 | kPa | 378.10 | Thermoc... |
| Psub | 0.02 | kPa | 383.00 | Thermoc... |
| Psub | 0.03 | kPa | 388.90 | Thermoc... |
| Psub | 0.04 | kPa | 393.20 | Thermoc... |
| Psub | 0.06 | kPa | 397.80 | Thermoc... |
| Psub | 0.07 | kPa | 399.80 | Thermoc... |
| Psub | 0.09 | kPa | 403.20 | Thermoc... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [2.58; 12.24] | kPa | [463.15; 507.15] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.88508e+01 | |||
| Coefficient B | -8.30188e+03 | |||
| Coefficient C | 3.86753e-03 | |||
| Coefficient D | -2.78260e-09 | |||
| Temperature range, min. | 463.15 | |||
| Temperature range, max. | 507.15 | |||
| Pvap | 2.58 | kPa | 463.15 | Calculated Property |
| Pvap | 3.12 | kPa | 468.04 | Calculated Property |
| Pvap | 3.74 | kPa | 472.93 | Calculated Property |
| Pvap | 4.48 | kPa | 477.82 | Calculated Property |
| Pvap | 5.34 | kPa | 482.71 | Calculated Property |
| Pvap | 6.35 | kPa | 487.59 | Calculated Property |
| Pvap | 7.51 | kPa | 492.48 | Calculated Property |
| Pvap | 8.87 | kPa | 497.37 | Calculated Property |
| Pvap | 10.43 | kPa | 502.26 | Calculated Property |
| Pvap | 12.24 | kPa | 507.15 | Calculated Property |
Similar Compounds
Find more compounds similar to pentachlorophenol.
Mixtures
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Liquid-liquid equilibrium (LLE) data for ternary mixtures of [C4DMIM] [PF6]+[PCP]+[water] and [C4DMIM] [PF6]+[PA]+[water] at T = 298.15 K and p = 1 atm
- Investigating the solubility of chlorophenols in hydrophobic ionic liquids
- Johari-Goldstein relaxation in orientationally disordered phase of hexa-substituted benzenes
- Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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that the value is more than 2 standard deviations away from the
property mean.