Chemical Properties of 3-Mercapto-2-methylpropanol (CAS 56160-79-3)

InChI

InChI=1S/C4H10OS/c1-4(2-5)3-6/h4-6H,2-3H2,1H3

InChI Key

FCIVYWQHILCTLI-UHFFFAOYSA-N

Formula

C4H10OS

SMILES

CC(CO)CS

Molecular Weight¹

106.19

CAS

56160-79-3

Other Names

• 1-Propanol, 2-methyl-3-mercapto
• 2-Methyl-3-mercapto-1-propanol
• 2-Methyl-3-sulfanyl-propan-1-ol
• 3-Mercapto-2-methyl-1-propanol

• 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.
• I_p : Polar retention indices.
• 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	0.5861		Relay (1.0) Calculated Property
ΔfG°	-127.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-247.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.72	kJ/mol	Joback Calculated Property
ΔvapH°	66.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-0.19		Relay (1.0) Calculated Property
logPoct/wat	0.545		Crippen Calculated Property
McVol	89.440	ml/mol	McGowan Calculated Property
Pc	4835.95	kPa	Joback Calculated Property
Inp	[920.00; 940.00]
Inp	920.00		NIST
Inp	921.00		NIST
Inp	Outlier 940.00		NIST
Inp	922.00		NIST
Inp	921.00		NIST
Inp	920.00		NIST
Inp	920.00		NIST
Inp	920.00		NIST
Ip	[1677.00; 1708.00]
Ip	1708.00		NIST
Ip	1677.00		NIST
Ip	1692.00		NIST
Ip	1698.00		NIST
Tboil	460.06	K	Relay (1.0) Calculated Property
Tc	682.35	K	Relay (1.0) Calculated Property
Tfus	196.00	K	Relay (1.0) Calculated Property
Vc	0.293	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[123.31; 270.27]	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			1.77520e+01
Coefficient B			4.51020e-01
Coefficient C			-2.49800e-04
Coefficient D			5.13000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	123.31	J/mol×K	273.00	Calculated Property
Cp,gas	148.32	J/mol×K	353.78	Calculated Property
Cp,gas	170.78	J/mol×K	434.56	Calculated Property
Cp,gas	190.86	J/mol×K	515.33	Calculated Property
Cp,gas	208.71	J/mol×K	596.11	Calculated Property
Cp,gas	224.50	J/mol×K	676.89	Calculated Property
Cp,gas	238.39	J/mol×K	757.67	Calculated Property
Cp,gas	250.54	J/mol×K	838.44	Calculated Property
Cp,gas	261.11	J/mol×K	919.22	Calculated Property
Cp,gas	270.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Mercapto-2-methylpropanol.

Sources

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

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