Chemical Properties of 2-Methyl-5-phenyl-6a-thiathiophthene (CAS 1016-98-4)

InChI

InChI=1S/C12H10S3/c1-9-7-11-8-12(14-15(11)13-9)10-5-3-2-4-6-10/h2-8H,1H3

InChI Key

PLHURWKLVJJSMF-UHFFFAOYSA-N

Formula

C12H10S3

SMILES

CC1=CC2=S(S1)SC(c1ccccc1)=C2

Molecular Weight¹

250.40

CAS

1016-98-4

• 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	[212.19; 477.36]	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			-1.63100e+01
Coefficient B			1.02215e+00
Coefficient C			-7.34380e-04
Coefficient D			2.05900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.19	J/mol×K	273.00	Calculated Property
Cp,gas	262.51	J/mol×K	353.78	Calculated Property
Cp,gas	306.09	J/mol×K	434.56	Calculated Property
Cp,gas	343.59	J/mol×K	515.33	Calculated Property
Cp,gas	375.66	J/mol×K	596.11	Calculated Property
Cp,gas	402.95	J/mol×K	676.89	Calculated Property
Cp,gas	426.12	J/mol×K	757.67	Calculated Property
Cp,gas	445.81	J/mol×K	838.44	Calculated Property
Cp,gas	462.67	J/mol×K	919.22	Calculated Property
Cp,gas	477.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Methyl-5-phenyl-6a-thiathiophthene.

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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