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

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.3219		Relay (1.0) Calculated Property
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
ΔsubH°	123.30 ± 0.40	kJ/mol	NIST
ΔsubH°	123.30	kJ/mol	NIST
ΔsubH°	123.00	kJ/mol	NIST
ΔvapH°	127.59	kJ/mol	Relay (1.0) Calculated Property
IE	[7.80; 8.11]	eV
IE	7.80	eV	NIST
IE	8.11	eV	NIST
logPoct/wat	4.206		Crippen Calculated Property
McVol	143.500	ml/mol	McGowan Calculated Property
Pc	4045.77	kPa	Relay (1.0-beta) Calculated Property
Tboil	600.54	K	Relay (1.0) Calculated Property
Tc	845.38	K	Relay (1.0) Calculated Property
Tfus	373.75	K	Relay (1.0) Calculated Property
Vc	0.490	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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
ΔfusH	26.27	kJ/mol	398.00	NIST
ΔsubH	[117.40; 117.40]	kJ/mol	[368.00; 368.00]
ΔsubH	117.40 ± 0.40	kJ/mol	368.00	NIST
ΔsubH	117.40 ± 0.40	kJ/mol	368.00	NIST

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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
• 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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