Chemical Properties of pentachlorophenol (CAS 87-86-5)

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
• penchlorol
• phenol, pentachloro-

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6095		Relay (1.0) Calculated Property
ΔcH°solid	-2329.70 ± 2.90	kJ/mol	NIST
ΔfH°gas	-181.00	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-292.50 ± 3.00	kJ/mol	NIST
ΔfusH°	15.39	kJ/mol	Johari-Goldstein relaxation in orientationally disordered phase of hexa-substituted benzenes
ΔsubH°	91.60 ± 0.50	kJ/mol	NIST
ΔvapH°	79.29	kJ/mol	Relay (1.0) Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	[-4.44; -4.28]
log10WS	-4.44		Aq. Solubility Prediction
log10WS	-4.28		Estimated Solubility
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	880.29	K	Relay (1.0) 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	0.494	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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	201.96	J/mol×K	298.15	NIST
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	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	2.06e-03	kPa	353.10	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	3.04e-03	kPa	358.00	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	4.83e-03	kPa	363.00	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	6.81e-03	kPa	367.80	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	9.75e-03	kPa	371.90	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.02	kPa	378.10	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.02	kPa	383.00	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.03	kPa	388.90	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.04	kPa	393.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.06	kPa	397.80	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.07	kPa	399.80	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.09	kPa	403.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[169.62; 261.96]	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			7.62600e+01
Coefficient B			4.45500e-01
Coefficient C			-4.24000e-04
Coefficient D			1.64200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	169.62	J/mol×K	273.00	Calculated Property
Cp,gas	188.07	J/mol×K	353.78	Calculated Property
Cp,gas	203.26	J/mol×K	434.56	Calculated Property
Cp,gas	215.71	J/mol×K	515.33	Calculated Property
Cp,gas	225.94	J/mol×K	596.11	Calculated Property
Cp,gas	234.47	J/mol×K	676.89	Calculated Property
Cp,gas	241.82	J/mol×K	757.67	Calculated Property
Cp,gas	248.50	J/mol×K	838.44	Calculated Property
Cp,gas	255.04	J/mol×K	919.22	Calculated Property
Cp,gas	261.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004382; 0.0000392]	Pa×s	[463.05; 638.23]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.65292e+01
Coefficient B			4.07316e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			463.05
Temperature range, max.			638.23
η	0.0004382	Pa×s	463.05	Calculated Property
η	0.0003073	Pa×s	482.51	Calculated Property
η	0.0002215	Pa×s	501.98	Calculated Property
η	0.0001636	Pa×s	521.44	Calculated Property
η	0.0001235	Pa×s	540.91	Calculated Property
η	0.0000951	Pa×s	560.37	Calculated Property
η	0.0000745	Pa×s	579.84	Calculated Property
η	0.0000593	Pa×s	599.30	Calculated Property
η	0.0000479	Pa×s	618.77	Calculated Property
η	0.0000392	Pa×s	638.23	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.58; 12.24]	kPa	[463.15; 507.15]	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			1.88508e+01
Coefficient B			-8.30188e+03
Coefficient C			3.86753e-03
Coefficient D			-2.78260e-09
Coefficient E			0.00000e+00
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

• pentachlorophenol + Benzene, hexachloro-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• 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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