Chemical Properties of [1,3]DITHIANE-2-THIONE

InChI

InChI=1S/C4H6S3/c5-4-6-2-1-3-7-4/h1-3H2

InChI Key

BVNLWJVULAZODX-UHFFFAOYSA-N

Formula

C4H6S3

SMILES

S=C1SCCCS1

Molecular Weight¹

150.29

Other Names

• 1,3-Dithian-2-thione
• m-Dithiane-2-thione
• Carbonic acid, trithio-, cyclic trimethylene ester
• Trimethylene trithiocarbonate
• 1,3-Dithiacyclohexane-2-thione
• 1,3-Propanedithiol, cyclic carbonotrithioate
• 1,3-Propanedithiol, cyclic trithioacrbonate

• Δ_cH°_gas : Standard gas 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).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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°gas	-4224.60 ± 0.40	kJ/mol	NIST
ΔfH°gas	77.50 ± 2.70	kJ/mol	NIST
ΔfusH°	10.23	kJ/mol	Joback Calculated Property
ΔsubH°	[91.40; 91.40]	kJ/mol
ΔsubH°	91.40 ± 2.50	kJ/mol	NIST
ΔsubH°	91.40 ± 2.50	kJ/mol	NIST
ΔvapH°	91.00 ± 3.00	kJ/mol	NIST
IE	[8.20; 8.40]	eV
IE	8.20	eV	NIST
IE	8.40	eV	NIST
logPoct/wat	2.141		Crippen Calculated Property
McVol	101.110	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[173.99; 221.85]	J/mol×K	[483.44; 757.39]
Cp,gas	173.99	J/mol×K	483.44	Joback Calculated Property
Cp,gas	184.01	J/mol×K	529.10	Joback Calculated Property
Cp,gas	193.10	J/mol×K	574.76	Joback Calculated Property
Cp,gas	201.34	J/mol×K	620.41	Joback Calculated Property
Cp,gas	208.82	J/mol×K	666.07	Joback Calculated Property
Cp,gas	215.63	J/mol×K	711.73	Joback Calculated Property
Cp,gas	221.85	J/mol×K	757.39	Joback Calculated Property
ΔsubH	88.60	kJ/mol	334.50	NIST

Similar Compounds

Find more compounds similar to [1,3]DITHIANE-2-THIONE.

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.