Chemical Properties of 3-methyl-1,2-dithiolan-4-one

InChI

InChI=1S/C4H6OS2/c1-3-4(5)2-6-7-3/h3H,2H2,1H3

InChI Key

ARWPSTDFVNPXSC-UHFFFAOYSA-N

Formula

C4H6OS2

SMILES

CC1SSCC1=O

Molecular Weight¹

134.22

Other Names

• 1,2-Dithiolan-4-one, 3-methyl

• 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 : 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	0.2993		Relay (1.0) Calculated Property
ΔfG°	-23.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-132.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.88	kJ/mol	Joback Calculated Property
ΔvapH°	57.29	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-0.43		Relay (1.0) Calculated Property
logPoct/wat	1.339		Crippen Calculated Property
McVol	90.630	ml/mol	McGowan Calculated Property
Pc	5109.34	kPa	Joback Calculated Property
Inp	[1071.00; 1106.00]
Inp	1071.00		NIST
Inp	1071.00		NIST
Inp	1090.00		NIST
Inp	1106.00		NIST
Inp	1098.00		NIST
Inp	1071.00		NIST
Inp	1071.00		NIST
Inp	1072.00		NIST
Inp	1103.00		NIST
Inp	1102.00		NIST
Inp	1103.00		NIST
Inp	1090.00		NIST
Inp	1072.00		NIST
I	[1655.00; 1664.00]
I	1655.00		NIST
I	1664.00		NIST
I	1664.00		NIST
I	1655.00		NIST
Tboil	477.84	K	Relay (1.0) Calculated Property
Tc	744.48	K	Relay (1.0) Calculated Property
Tfus	369.54	K	Relay (1.0) Calculated Property
Vc	0.299	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.16; 224.29]	J/mol×K	[469.68; 727.72]
Cp,gas	168.16	J/mol×K	469.68	Joback Calculated Property
Cp,gas	178.88	J/mol×K	512.69	Joback Calculated Property
Cp,gas	189.07	J/mol×K	555.69	Joback Calculated Property
Cp,gas	198.71	J/mol×K	598.70	Joback Calculated Property
Cp,gas	207.80	J/mol×K	641.71	Joback Calculated Property
Cp,gas	216.33	J/mol×K	684.72	Joback Calculated Property
Cp,gas	224.29	J/mol×K	727.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-methyl-1,2-dithiolan-4-one.

Sources

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

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