Chemical Properties of Methylthio-2-propanone (CAS 14109-72-9)

InChI

InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3

InChI Key

UKFADLGENFFWHR-UHFFFAOYSA-N

Formula

C4H8OS

SMILES

CSCC(C)=O

Molecular Weight¹

104.17

CAS

14109-72-9

Other Names

• (Methylthio)acetone
• 1-Methylthio-2-propanone
• 1-methylsulfanylpropan-2-one
• 2-Propanone, 1-(methylthio)-

• 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_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	0.3286		Relay (1.0) Calculated Property
ΔfG°	-113.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-203.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.85	kJ/mol	Joback Calculated Property
ΔvapH°	44.65	kJ/mol	Relay (1.0) Calculated Property
IE	8.59	eV	Relay (1.0) Calculated Property
log10WS	0.04		Relay (1.0) Calculated Property
logPoct/wat	0.938		Crippen Calculated Property
McVol	85.140	ml/mol	McGowan Calculated Property
Pc	4316.89	kPa	Joback Calculated Property
Inp	[863.00; 863.00]
Inp	863.00		NIST
Inp	863.00		NIST
Inp	863.00		NIST
Tboil	425.80	K	Relay (1.0) Calculated Property
Tc	647.25	K	Relay (1.0) Calculated Property
Tfus	230.84	K	Relay (1.0) Calculated Property
Vc	0.299	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[111.76; 241.30]	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			2.62110e+01
Coefficient B			3.50230e-01
Coefficient C			-1.34900e-04
Coefficient D			-2.40000e-10
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	111.76	J/mol×K	273.00	Calculated Property
Cp,gas	133.22	J/mol×K	353.78	Calculated Property
Cp,gas	152.91	J/mol×K	434.56	Calculated Property
Cp,gas	170.84	J/mol×K	515.33	Calculated Property
Cp,gas	187.00	J/mol×K	596.11	Calculated Property
Cp,gas	201.40	J/mol×K	676.89	Calculated Property
Cp,gas	214.02	J/mol×K	757.67	Calculated Property
Cp,gas	224.88	J/mol×K	838.44	Calculated Property
Cp,gas	233.98	J/mol×K	919.22	Calculated Property
Cp,gas	241.30	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methylthio-2-propanone.

Sources

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

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