Chemical Properties of 1-(4-Methyl-4H-[1,3]dithiin-2-yl)-propane-2-thiol

InChI

InChI=1S/C8H14S3/c1-6(9)5-8-10-4-3-7(2)11-8/h3-4,6-9H,5H2,1-2H3

InChI Key

KIZYPBJKLBKTGJ-UHFFFAOYSA-N

Formula

C8H14S3

SMILES

CC(S)CC1SC=CC(C)S1

Molecular Weight¹

206.39

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• 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, Ionization energy, 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	[202.41; 471.06]	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			5.81000e-01
Coefficient B			8.65460e-01
Coefficient C			-4.87280e-04
Coefficient D			9.23000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	202.41	J/mol×K	273.00	Calculated Property
Cp,gas	249.86	J/mol×K	353.78	Calculated Property
Cp,gas	292.23	J/mol×K	434.56	Calculated Property
Cp,gas	329.81	J/mol×K	515.33	Calculated Property
Cp,gas	362.89	J/mol×K	596.11	Calculated Property
Cp,gas	391.77	J/mol×K	676.89	Calculated Property
Cp,gas	416.73	J/mol×K	757.67	Calculated Property
Cp,gas	438.07	J/mol×K	838.44	Calculated Property
Cp,gas	456.09	J/mol×K	919.22	Calculated Property
Cp,gas	471.06	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-(4-Methyl-4H-[1,3]dithiin-2-yl)-propane-2-thiol.

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
• Joback Method
• McGowan Method
• NIST Webbook

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