Chemical Properties of 4-Mercaptophenol (CAS 637-89-8)

InChI

InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H

InChI Key

BXAVKNRWVKUTLY-UHFFFAOYSA-N

Formula

C6H6OS

SMILES

Oc1ccc(S)cc1

Molecular Weight¹

126.18

CAS

637-89-8

Other Names

• 4-Hydroxybenzenethiol
• 4-Hydroxythiophenol
• 4-Sulfanylphenol
• Hydroquinone, monothio-
• Monothiohydroquinone
• NSC 46192
• Phenol, 4-mercapto-
• Phenol, p-mercapto-
• Thiohydroquinone
• USAF B-57
• p-Hydroxybenzenethiol
• p-Hydroxythiophenol
• p-Mercaptophenol

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_vapH° : Enthalpy of vaporization at standard conditions (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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4827		Relay (1.0) Calculated Property
ΔfG°	-13.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-58.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.16	kJ/mol	Joback Calculated Property
ΔvapH°	75.44	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	-1.18		Relay (1.0) Calculated Property
logPoct/wat	1.681		Crippen Calculated Property
McVol	93.860	ml/mol	McGowan Calculated Property
Pc	6400.00	kPa	Joback Calculated Property
Inp	[1319.40; 1319.40]
Inp	1319.40		NIST
Inp	1319.40		NIST
Tboil	534.72	K	Relay (1.0) Calculated Property
Tc	773.63	K	Relay (1.0) Calculated Property
Tfus	366.87	K	Relay (1.0) Calculated Property
Vc	0.275	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[408.20; 440.20]	K	[1.50; 6.00]
Tboilr	408.20	K	1.50	NIST
Tboilr	422.70	K	3.30	NIST
Tboilr	440.20	K	6.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[113.18; 258.14]	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			-3.05000e+01
Coefficient B			6.76800e-01
Coefficient C			-6.12560e-04
Coefficient D			2.24400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	113.18	J/mol×K	273.00	Calculated Property
Cp,gas	142.21	J/mol×K	353.78	Calculated Property
Cp,gas	166.35	J/mol×K	434.56	Calculated Property
Cp,gas	186.31	J/mol×K	515.33	Calculated Property
Cp,gas	202.81	J/mol×K	596.11	Calculated Property
Cp,gas	216.55	J/mol×K	676.89	Calculated Property
Cp,gas	228.25	J/mol×K	757.67	Calculated Property
Cp,gas	238.60	J/mol×K	838.44	Calculated Property
Cp,gas	248.33	J/mol×K	919.22	Calculated Property
Cp,gas	258.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Mercaptophenol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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