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_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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-2751.00 ± 5.00	kJ/mol	NIST
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
IE	[9.50; 9.58]	eV
IE	9.58	eV	NIST
IE	9.50	eV	NIST
logPoct/wat	1.586		Crippen Calculated Property
McVol	76.540	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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