Chemical Properties of 1,3-Dithiolan-2-one (CAS 2080-58-2)

InChI

InChI=1S/C3H4OS2/c4-3-5-1-2-6-3/h1-2H2

InChI Key

ZBEWVJOWXJNDGJ-UHFFFAOYSA-N

Formula

C3H4OS2

SMILES

O=C1SCCS1

Molecular Weight¹

120.19

CAS

2080-58-2

Other Names

• 1,3-Dithiacyclopentane-2-one

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_subH° : Enthalpy of sublimation 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).
• 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
ΔcH°solid	-2751.00 ± 5.00	kJ/mol	NIST
ΔfG°	-24.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-125.90 ± 5.10	kJ/mol	NIST
ΔfusH°	3.21	kJ/mol	Joback Calculated Property
ΔsubH°	80.30 ± 0.40	kJ/mol	NIST
ΔvapH°	38.71	kJ/mol	Joback Calculated Property
IE	[9.50; 9.58]	eV
IE	9.58	eV	NIST
IE	9.50	eV	NIST
log10WS	-1.49		Crippen Calculated Property
logPoct/wat	1.586		Crippen Calculated Property
McVol	76.540	ml/mol	McGowan Calculated Property
Pc	6200.01	kPa	Joback Calculated Property
Tboil	451.47	K	Joback Calculated Property
Tc	714.75	K	Joback Calculated Property
Tfus	373.83	K	Joback Calculated Property
Vc	0.244	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[128.79; 173.39]	J/mol×K	[451.47; 714.75]
Cp,gas	128.79	J/mol×K	451.47	Joback Calculated Property
Cp,gas	137.39	J/mol×K	495.35	Joback Calculated Property
Cp,gas	145.52	J/mol×K	539.23	Joback Calculated Property
Cp,gas	153.19	J/mol×K	583.11	Joback Calculated Property
Cp,gas	160.39	J/mol×K	626.99	Joback Calculated Property
Cp,gas	167.12	J/mol×K	670.87	Joback Calculated Property
Cp,gas	173.39	J/mol×K	714.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dithiolan-2-one.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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