Chemical Properties of 3H-1,2-Dithiole-3-thione, 5-phenyl- (CAS 3445-76-9)

InChI

InChI=1S/C9H6S3/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H

InChI Key

NYJHOCZVKHRRLG-UHFFFAOYSA-N

Formula

C9H6S3

SMILES

S=c1cc(-c2ccccc2)ss1

Molecular Weight¹

210.34

CAS

3445-76-9

• 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_fusH : Enthalpy of fusion at a given temperature (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	-6392.00 ± 10.00	kJ/mol	NIST
ΔfH°gas	310.00	kJ/mol	NIST
ΔfH°solid	187.00 ± 10.00	kJ/mol	NIST
ΔsubH°	[123.00; 123.30]	kJ/mol
ΔsubH°	123.30 ± 0.40	kJ/mol	NIST
ΔsubH°	123.30	kJ/mol	NIST
ΔsubH°	123.00	kJ/mol	NIST
IE	[7.80; 8.11]	eV
IE	7.80	eV	NIST
IE	8.11	eV	NIST
log10WS	-4.44		Crippen Calculated Property
logPoct/wat	4.206		Crippen Calculated Property
McVol	143.500	ml/mol	McGowan Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to 3H-1,2-Dithiole-3-thione, 5-phenyl-.

Sources

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

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