Chemical Properties of 1,3-Dithiole, 2-(1,3-dithiol-2-ylidene)- (CAS 31366-25-3)

InChI

InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H

InChI Key

FHCPAXDKURNIOZ-UHFFFAOYSA-N

Formula

C6H4S4

SMILES

C1=CSC(=C2SC=CS2)S1

Molecular Weight¹

204.37

CAS

31366-25-3

Other Names

• 1,4,5,8-Tetrathiafulvalene
• Tetrathiafulvalene
• «DELTA»2,2'-Bi-1,3-dithiole
• «delta»-2:2'-bis(1,3-dithiazole)

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5619.50 ± 1.70	kJ/mol	NIST
ΔfH°solid	290.80 ± 1.70	kJ/mol	NIST
ΔfusH°	14.54	kJ/mol	Joback Calculated Property
IE	[6.30; 7.00]	eV
IE	Outlier 6.30	eV	NIST
IE	7.00	eV	NIST
IE	6.72	eV	NIST
IE	6.83	eV	NIST
IE	6.92 ± 0.03	eV	NIST
IE	6.83	eV	NIST
logPoct/wat	4.015		Crippen Calculated Property
McVol	126.180	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 formation at standard conditions, 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	[231.96; 276.43]	J/mol×K	[575.34; 890.86]
Cp,gas	231.96	J/mol×K	575.34	Joback Calculated Property
Cp,gas	241.66	J/mol×K	627.93	Joback Calculated Property
Cp,gas	250.21	J/mol×K	680.51	Joback Calculated Property
Cp,gas	257.80	J/mol×K	733.10	Joback Calculated Property
Cp,gas	264.59	J/mol×K	785.69	Joback Calculated Property
Cp,gas	270.74	J/mol×K	838.27	Joback Calculated Property
Cp,gas	276.43	J/mol×K	890.86	Joback Calculated Property
ΔsubH	[92.00; 95.00]	kJ/mol	[345.00; 351.00]
ΔsubH	95.00 ± 1.00	kJ/mol	345.00	NIST
ΔsubH	92.00 ± 6.30	kJ/mol	351.00	NIST
ΔvapH	95.30	kJ/mol	343.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[456.55; 601.24]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			2.10780e+01
Coefficient B			-9.44085e+03
Coefficient C			-2.45000e+00
Temperature range, min.			456.55
Temperature range, max.			601.24
Pvap	1.33	kPa	456.55	Calculated Property
Pvap	2.71	kPa	472.63	Calculated Property
Pvap	5.27	kPa	488.70	Calculated Property
Pvap	9.81	kPa	504.78	Calculated Property
Pvap	17.58	kPa	520.86	Calculated Property
Pvap	30.40	kPa	536.93	Calculated Property
Pvap	50.92	kPa	553.01	Calculated Property
Pvap	82.83	kPa	569.09	Calculated Property
Pvap	131.17	kPa	585.16	Calculated Property
Pvap	202.65	kPa	601.24	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dithiole, 2-(1,3-dithiol-2-ylidene)-.

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
• The Yaws Handbook of Vapor Pressure

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.