Chemical Properties of Phenol, 2-chloro- (CAS 95-57-8)

InChI

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

InChI Key

ISPYQTSUDJAMAB-UHFFFAOYSA-N

Formula

C6H5ClO

SMILES

Oc1ccccc1Cl

Molecular Weight¹

128.56

CAS

95-57-8

Other Names

• 1-Chloro-2-hydroxybenzene
• 2-chlorophenol
• 2-hydroxychlorobenzene
• NSC 2870
• Rcra waste number U048
• o-Chlorophenic acid
• o-Chlorphenol
• o-chlorophenol
• phenol, o-chloro-

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_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_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	0.4549		Relay (1.0) Calculated Property
ΔfG°	-54.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-131.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.32	kJ/mol	Joback Calculated Property
ΔvapH°	52.30 ± 0.20	kJ/mol	NIST
IE	9.28	eV	NIST
log10WS	[-1.06; -1.06]
log10WS	-1.06		Aq. Solubility Prediction
log10WS	-1.06		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	[156.80; 1002.00]
Inp	991.00		NIST
Inp	1000.00		NIST
Inp	987.00		NIST
Inp	991.00		NIST
Inp	1000.00		NIST
Inp	993.00		NIST
Inp	960.50		NIST
Inp	967.30		NIST
Inp	975.00		NIST
Inp	973.00		NIST
Inp	986.00		NIST
Inp	987.00		NIST
Inp	975.00		NIST
Inp	979.00		NIST
Inp	989.00		NIST
Inp	990.00		NIST
Inp	947.00		NIST
Inp	948.00		NIST
Inp	952.00		NIST
Inp	992.00		NIST
Inp	987.00		NIST
Inp	992.00		NIST
Inp	1002.00		NIST
Inp	1002.00		NIST
Inp	992.00		NIST
Inp	965.00		NIST
Inp	Outlier 156.80		NIST
Inp	Outlier 158.12		NIST
Inp	991.00		NIST
Inp	993.00		NIST
I	[1788.00; 1868.14]
I	1866.00		NIST
I	1866.00		NIST
I	1812.00		NIST
I	1800.00		NIST
I	1866.67		NIST
I	1863.35		NIST
I	1868.14		NIST
I	1861.01		NIST
I	1820.00		NIST
I	1830.00		NIST
I	1788.00		NIST
I	1815.00		NIST
I	1788.00		NIST
I	1866.67		NIST
I	1830.00		NIST
I	1866.00		NIST
Tboil	[448.10; 450.00]	K
Tboil	448.10	K	NIST
Tboil	448.90 ± 0.40	K	NIST
Tboil	450.00 ± 0.70	K	NIST
Tboil	448.15 ± 3.00	K	NIST
Tboil	448.15 ± 3.00	K	NIST
Tc	738.50	K	Relay (1.0) Calculated Property
Tfus	[281.15; 283.00]	K
Tfus	281.35	K	Aq. Solubility Prediction
Tfus	Outlier 283.00 ± 0.20	K	NIST
Tfus	282.00 ± 0.02	K	NIST
Tfus	281.15 ± 2.00	K	NIST
Tfus	281.15 ± 0.20	K	NIST
Tfus	281.15 ± 2.00	K	NIST
Tfus	281.15 ± 0.20	K	NIST
Vc	0.296	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	188.70	J/mol×K	283.00	NIST
ΔfusH	[0.09; 12.52]	kJ/mol	[276.00; 283.00]
ΔfusH	0.09	kJ/mol	276.00	NIST
ΔfusH	12.52	kJ/mol	283.00	NIST
ΔfusH	12.52	kJ/mol	283.00	NIST
ΔfusH	12.52	kJ/mol	283.00	NIST
ΔvapH	[45.20; 51.90]	kJ/mol	[304.50; 401.00]
ΔvapH	51.90	kJ/mol	304.50	NIST
ΔvapH	45.20	kJ/mol	366.00	NIST
ΔvapH	50.10	kJ/mol	391.00	NIST
ΔvapH	47.00	kJ/mol	392.00	NIST
ΔvapH	47.20	kJ/mol	401.00	NIST
Pvap	[0.09; 0.80]	kPa	[288.40; 321.20]
Pvap	0.09	kPa	288.40	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.11	kPa	291.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.14	kPa	294.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.17	kPa	297.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.21	kPa	300.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.26	kPa	303.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.31	kPa	306.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.38	kPa	309.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.46	kPa	312.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.56	kPa	315.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.66	kPa	318.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Pvap	0.80	kPa	321.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
ΔfusS	[0.33; 44.25]	J/mol×K	[276.00; 283.00]
ΔfusS	0.33	J/mol×K	276.00	NIST
ΔfusS	44.25	J/mol×K	283.00	NIST
ΔfusS	44.24	J/mol×K	283.00	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	[0.0250671; 0.0000874]	Pa×s	[281.32; 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.			281.32
Temperature range, max.			505.18
η	0.0250671	Pa×s	281.32	Calculated Property
η	0.0088830	Pa×s	306.20	Calculated Property
η	0.0036789	Pa×s	331.07	Calculated Property
η	0.0017233	Pa×s	355.94	Calculated Property
η	0.0008913	Pa×s	380.81	Calculated Property
η	0.0004998	Pa×s	405.69	Calculated Property
η	0.0002997	Pa×s	430.56	Calculated Property
η	0.0001900	Pa×s	455.43	Calculated Property
η	0.0001263	Pa×s	480.30	Calculated Property
η	0.0000874	Pa×s	505.18	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[324.74; 464.43]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.72209e+01
Coefficient B			-5.60763e+03
Coefficient C			6.42200e+00
Temperature range, min.			324.74
Temperature range, max.			464.43
Pvap	1.33	kPa	324.74	Calculated Property
Pvap	2.85	kPa	340.26	Calculated Property
Pvap	5.69	kPa	355.78	Calculated Property
Pvap	10.75	kPa	371.30	Calculated Property
Pvap	19.32	kPa	386.82	Calculated Property
Pvap	33.20	kPa	402.35	Calculated Property
Pvap	54.84	kPa	417.87	Calculated Property
Pvap	87.42	kPa	433.39	Calculated Property
Pvap	135.02	kPa	448.91	Calculated Property
Pvap	202.63	kPa	464.43	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 2-chloro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation
• Effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations
• Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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