Chemical Properties of 4-(Methylthio)butanol

InChI

InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3

InChI Key

JNTVUHZXIJFHAU-UHFFFAOYSA-N

Formula

C5H12OS

SMILES

CSCCCCO

Molecular Weight¹

120.22

Other Names

• 4-(Methylsulfanyl)-1-butanol
• 1-Butanol, 4-methylthio
• 4-Methylthiobutan-1-ol
• 4-methylsulfanylbutan-1-ol

• 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_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	0.6127		Relay (1.0) Calculated Property
ΔfG°	-112.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-278.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.92	kJ/mol	Joback Calculated Property
ΔvapH°	72.80	kJ/mol	Relay (1.0) Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	-0.01		Relay (1.0) Calculated Property
logPoct/wat	1.122		Crippen Calculated Property
McVol	103.530	ml/mol	McGowan Calculated Property
Pc	3960.52	kPa	Joback Calculated Property
Ip	[1812.00; 1812.00]
Ip	1812.00		NIST
Ip	1812.00		NIST
Tboil	488.76	K	Relay (1.0) Calculated Property
Tc	722.74	K	Relay (1.0) Calculated Property
Tfus	248.04	K	Relay (1.0) Calculated Property
Vc	0.361	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.56; 322.54]	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			2.32340e+01
Coefficient B			5.07210e-01
Coefficient C			-2.38400e-04
Coefficient D			3.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.56	J/mol×K	273.00	Calculated Property
Cp,gas	174.19	J/mol×K	353.78	Calculated Property
Cp,gas	201.13	J/mol×K	434.56	Calculated Property
Cp,gas	225.48	J/mol×K	515.33	Calculated Property
Cp,gas	247.33	J/mol×K	596.11	Calculated Property
Cp,gas	266.79	J/mol×K	676.89	Calculated Property
Cp,gas	283.94	J/mol×K	757.67	Calculated Property
Cp,gas	298.89	J/mol×K	838.44	Calculated Property
Cp,gas	311.72	J/mol×K	919.22	Calculated Property
Cp,gas	322.54	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-(Methylthio)butanol.

Sources

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

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