Chemical Properties of 3H-1,2-Benzodithiole-3-thione (CAS 3354-42-5)

InChI

InChI=1S/C7H4S3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H

InChI Key

MIGJSZGTNIFSCC-UHFFFAOYSA-N

Formula

C7H4S3

SMILES

S=c1ssc2ccccc12

Molecular Weight¹

184.30

CAS

3354-42-5

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5276.00 ± 5.00	kJ/mol	NIST
ΔfH°gas	251.00	kJ/mol	NIST
ΔfH°solid	144.00 ± 5.00	kJ/mol	NIST
ΔsubH°	[107.00; 107.00]	kJ/mol
ΔsubH°	107.00 ± 0.40	kJ/mol	NIST
ΔsubH°	107.00	kJ/mol	NIST
ΔsubH°	107.00	kJ/mol	NIST
IE	[7.90; 8.10]	eV
IE	7.90	eV	NIST
IE	8.10	eV	NIST
log10WS	-3.64		Crippen Calculated Property
logPoct/wat	3.692		Crippen Calculated Property
McVol	119.620	ml/mol	McGowan Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to 3H-1,2-Benzodithiole-3-thione.

Sources

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

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