Chemical Properties of 2-Propanone, 1-(5-methyl-3H-1,2-dithiol-3-ylidene)- (CAS 1005-55-6)

InChI

InChI=1S/C7H8OS2/c1-5(8)3-7-4-6(2)9-10-7/h3-4H,1-2H3/b7-3-

InChI Key

YAIGSGPVNPIUNY-CLTKARDFSA-N

Formula

C7H8OS2

SMILES

CC(=O)C=C1C=C(C)SS1

Molecular Weight¹

172.27

CAS

1005-55-6

Other Names

• 3,5-Heptadien-2-one, 4,6-epidithio-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[156.88; 330.46]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.42800e+01
Coefficient B			6.34860e-01
Coefficient C			-4.47240e-04
Coefficient D			1.28560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	156.88	J/mol×K	273.00	Calculated Property
Cp,gas	188.60	J/mol×K	353.78	Calculated Property
Cp,gas	216.26	J/mol×K	434.56	Calculated Property
Cp,gas	240.27	J/mol×K	515.33	Calculated Property
Cp,gas	261.03	J/mol×K	596.11	Calculated Property
Cp,gas	278.96	J/mol×K	676.89	Calculated Property
Cp,gas	294.47	J/mol×K	757.67	Calculated Property
Cp,gas	307.95	J/mol×K	838.44	Calculated Property
Cp,gas	319.81	J/mol×K	919.22	Calculated Property
Cp,gas	330.46	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propanone, 1-(5-methyl-3H-1,2-dithiol-3-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

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