Chemical Properties of 1-(Methylthio)-3-pentanone (CAS 66735-69-1)

InChI

InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3

InChI Key

LEZZIANNWFYCND-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

CCC(=O)CCSC

Molecular Weight¹

132.22

CAS

66735-69-1

Other Names

• 3-Pentanone, 1-(methylthio)-
• 1-(Methylthio)pentan-3-one

• 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	0.3861		Relay (1.0) Calculated Property
ΔfG°	-96.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-252.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.03	kJ/mol	Joback Calculated Property
ΔvapH°	52.22	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	-0.37		Relay (1.0) Calculated Property
logPoct/wat	1.719		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Pc	3403.91	kPa	Joback Calculated Property
Inp	[1045.00; 1080.00]
Inp	1080.00		NIST
Inp	1045.00		NIST
Inp	1052.00		NIST
Inp	1052.00		NIST
Inp	1045.00		NIST
Inp	1080.00		NIST
Ip	[1570.00; 1593.00]
Ip	1588.00		NIST
Ip	1570.00		NIST
Ip	1593.00		NIST
Ip	1588.00		NIST
Ip	1593.00		NIST
Tboil	463.06	K	Relay (1.0) Calculated Property
Tc	662.71	K	Relay (1.0) Calculated Property
Tfus	281.45	K	Relay (1.0) Calculated Property
Vc	0.400	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[154.19; 344.48]	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			2.43930e+01
Coefficient B			5.40230e-01
Coefficient C			-2.43700e-04
Coefficient D			2.35600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.19	J/mol×K	273.00	Calculated Property
Cp,gas	186.06	J/mol×K	353.78	Calculated Property
Cp,gas	215.07	J/mol×K	434.56	Calculated Property
Cp,gas	241.30	J/mol×K	515.33	Calculated Property
Cp,gas	264.82	J/mol×K	596.11	Calculated Property
Cp,gas	285.72	J/mol×K	676.89	Calculated Property
Cp,gas	304.06	J/mol×K	757.67	Calculated Property
Cp,gas	319.91	J/mol×K	838.44	Calculated Property
Cp,gas	333.36	J/mol×K	919.22	Calculated Property
Cp,gas	344.48	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-(Methylthio)-3-pentanone.

Sources

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

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