Chemical Properties of Phenol, 4-chloro- (CAS 106-48-9)

InChI

InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

InChI Key

WXNZTHHGJRFXKQ-UHFFFAOYSA-N

Formula

C6H5ClO

SMILES

Oc1ccc(Cl)cc1

Molecular Weight¹

128.56

CAS

106-48-9

Other Names

• 4-chlorophenol
• 4-hydroxychlorobenzene
• Applied 3-78
• NSC 2877
• Parachlorophenol
• p-Chlorfenol
• p-Chlorophenic acid
• p-chlorophenol
• phenol, p-chloro-

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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_subH : Enthalpy of sublimation at a given temperature (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.
• Δ_fusS : Entropy of fusion at a given temperature (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	0.4735		Relay (1.0) Calculated Property
ΔcH°liquid	-2917.90 ± 8.40	kJ/mol	NIST
ΔcH°solid	-2901.60 ± 8.40	kJ/mol	NIST
ΔfG°	-54.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-121.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.32	kJ/mol	Joback Calculated Property
ΔsubH°	77.10 ± 0.20	kJ/mol	NIST
ΔvapH°	64.40 ± 0.30	kJ/mol	NIST
IE	[8.69; 9.07]	eV
IE	9.07	eV	NIST
IE	8.69	eV	NIST
log10WS	[-0.70; -0.70]
log10WS	-0.70		Aq. Solubility Prediction
log10WS	-0.70		Estimated Solubility
logPoct/wat	2.046		Crippen Calculated Property
McVol	89.750	ml/mol	McGowan Calculated Property
Pc	5478.85	kPa	Joback Calculated Property
Inp	[1145.00; 1207.00]
Inp	1170.93		NIST
Inp	1157.00		NIST
Inp	1167.00		NIST
Inp	1158.00		NIST
Inp	1157.00		NIST
Inp	1161.00		NIST
Inp	1204.00		NIST
Inp	1192.00		NIST
Inp	1169.00		NIST
Inp	1165.00		NIST
Inp	1167.00		NIST
Inp	1205.30		NIST
Inp	1198.00		NIST
Inp	1145.00		NIST
Inp	1161.00		NIST
Inp	1166.00		NIST
Inp	1167.00		NIST
Inp	1168.00		NIST
Inp	1207.00		NIST
Inp	1164.00		NIST
Inp	1165.00		NIST
Inp	1167.00		NIST
Inp	1158.00		NIST
Inp	1203.00		NIST
Inp	1203.00		NIST
Inp	1192.00		NIST
Inp	1171.00		NIST
Inp	1192.00		NIST
Inp	1205.30		NIST
Inp	1164.00		NIST
Inp	1203.00		NIST
Inp	1145.00		NIST
Inp	1207.00		NIST
I	[2335.00; 2380.00]
I	2371.00		NIST
I	2371.00		NIST
I	2371.00		NIST
I	2380.00		NIST
I	2364.00		NIST
I	2335.00		NIST
I	2352.00		NIST
I	2342.00		NIST
I	2376.00		NIST
I	2342.00		NIST
I	2364.00		NIST
I	2342.00		NIST
I	2371.00		NIST
Tboil	[492.90; 492.90]	K
Tboil	492.90	K	NIST
Tboil	492.90 ± 0.40	K	NIST
Tc	724.61	K	Relay (1.0) Calculated Property
Tfus	[315.60; 316.90]	K
Tfus	315.60	K	Solid liquid equilibria of mixtures containing tert-butanol, m-chlorophenol, and p-chlorophenol and development of adductive crystallization processes
Tfus	316.15	K	Liquid pharmaceuticals formulation by eutectic formation
Tfus	316.90	K	Crystalline and liquid vapour pressures of the four p-monohalophenols: A thermodynamic study of their phase transitions
Tfus	316.10	K	Aq. Solubility Prediction
Tfus	316.00 ± 0.20	K	NIST
Vc	0.287	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[14.07; 14.07]	kJ/mol	[315.90; 316.00]
ΔfusH	14.07	kJ/mol	315.90	NIST
ΔfusH	14.07	kJ/mol	315.90	NIST
ΔfusH	14.07	kJ/mol	316.00	NIST
ΔsubH	[54.00; 60.80]	kJ/mol	[272.50; 297.00]
ΔsubH	60.80	kJ/mol	272.50	NIST
ΔsubH	54.00 ± 1.00	kJ/mol	297.00	NIST
ΔvapH	[52.80; 61.90]	kJ/mol	[334.50; 433.00]
ΔvapH	61.90	kJ/mol	334.50	NIST
ΔvapH	52.80	kJ/mol	408.00	NIST
ΔvapH	60.60	kJ/mol	433.00	NIST
Psub	[1.32e-03; 0.03]	kPa	[283.20; 313.20]
Psub	1.32e-03	kPa	283.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	2.36e-03	kPa	288.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	3.32e-03	kPa	291.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	4.59e-03	kPa	294.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	6.22e-03	kPa	297.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	8.39e-03	kPa	300.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.01	kPa	303.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.02	kPa	306.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.02	kPa	309.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.03	kPa	311.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.03	kPa	313.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
ΔfusS	44.51	J/mol×K	316.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[105.80; 241.04]	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			-3.25000e+01
Coefficient B			6.56300e-01
Coefficient C			-6.10560e-04
Coefficient D			2.27800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	105.80	J/mol×K	273.00	Calculated Property
Cp,gas	133.35	J/mol×K	353.78	Calculated Property
Cp,gas	156.10	J/mol×K	434.56	Calculated Property
Cp,gas	174.74	J/mol×K	515.33	Calculated Property
Cp,gas	190.02	J/mol×K	596.11	Calculated Property
Cp,gas	202.65	J/mol×K	676.89	Calculated Property
Cp,gas	213.34	J/mol×K	757.67	Calculated Property
Cp,gas	222.82	J/mol×K	838.44	Calculated Property
Cp,gas	231.82	J/mol×K	919.22	Calculated Property
Cp,gas	241.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0061395; 0.0000874]	Pa×s	[316.15; 505.18]	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			-1.64576e+01
Coefficient B			3.59292e+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.			316.15
Temperature range, max.			505.18
η	0.0061395	Pa×s	316.15	Calculated Property
η	0.0030246	Pa×s	337.15	Calculated Property
η	0.0016191	Pa×s	358.16	Calculated Property
η	0.0009288	Pa×s	379.16	Calculated Property
η	0.0005649	Pa×s	400.16	Calculated Property
η	0.0003610	Pa×s	421.16	Calculated Property
η	0.0002407	Pa×s	442.17	Calculated Property
η	0.0001665	Pa×s	463.17	Calculated Property
η	0.0001189	Pa×s	484.17	Calculated Property
η	0.0000874	Pa×s	505.18	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.69]	kPa	[365.38; 453.28]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.47397e+01
Coefficient B			-8.31169e+03
Coefficient C			-2.54600e+01
Temperature range, min.			365.38
Temperature range, max.			453.28
Pvap	1.33	kPa	365.38	Calculated Property
Pvap	2.64	kPa	375.15	Calculated Property
Pvap	5.04	kPa	384.91	Calculated Property
Pvap	9.28	kPa	394.68	Calculated Property
Pvap	16.58	kPa	404.45	Calculated Property
Pvap	28.77	kPa	414.21	Calculated Property
Pvap	48.58	kPa	423.98	Calculated Property
Pvap	80.02	kPa	433.75	Calculated Property
Pvap	128.74	kPa	443.51	Calculated Property
Pvap	202.69	kPa	453.28	Calculated Property
Pvap	[0.13; 99.84]	kPa	[322.90; 493.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.59563e+01
Coefficient B			-5.24724e+03
Coefficient C			-3.08000e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			322.90
Temperature range, max.			493.00
Pvap	0.13	kPa	322.90	Calculated Property
Pvap	0.40	kPa	341.80	Calculated Property
Pvap	1.05	kPa	360.70	Calculated Property
Pvap	2.49	kPa	379.60	Calculated Property
Pvap	5.40	kPa	398.50	Calculated Property
Pvap	10.84	kPa	417.40	Calculated Property
Pvap	20.41	kPa	436.30	Calculated Property
Pvap	36.32	kPa	455.20	Calculated Property
Pvap	61.53	kPa	474.10	Calculated Property
Pvap	99.84	kPa	493.00	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 4-chloro-.

Mixtures

• Choline chloride + Phenol, 4-chloro-
• Phenol, 3-chloro- + Phenol, 4-chloro-
• 2-Propanol, 2-methyl- + Phenol, 4-chloro-
• 2-Propanol, 2-methyl- + Phenol, 3-chloro- + Phenol, 4-chloro-
• Carbon dioxide + Phenol, 4-chloro-
• Carbon dioxide + Phenol, 4-chloro- + Methyl Alcohol
• Carbon dioxide + Acetone + Phenol, 4-chloro-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Solid liquid equilibria of mixtures containing tert-butanol, m-chlorophenol, and p-chlorophenol and development of adductive crystallization processes
• Liquid pharmaceuticals formulation by eutectic formation
• Crystalline and liquid vapour pressures of the four p-monohalophenols: A thermodynamic study of their phase transitions
• Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation
• New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
• Analysis of solute-pyridine intermolecular interactions based on experimental enthalpies of solution and enthalpies of solvation of solutes dissolved in pyridine
• Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
• Solubilities of Some Chlorophenols in Supercritical CO2 in the Presence and Absence of Cosolvents
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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