Chemical Properties of 2H-Thiopyran-3(4H)-one (CAS 29431-28-5)

InChI

InChI=1S/C5H6OS/c6-5-2-1-3-7-4-5/h1,3H,2,4H2

InChI Key

AEDFDYYPESUHNU-UHFFFAOYSA-N

Formula

C5H6OS

SMILES

O=C1CC=CSC1

Molecular Weight¹

114.17

CAS

29431-28-5

Other Names

• Thiopyran-3(2H)-one

• 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

Property	Value	Unit	Source
ΔfusH°	3.86	kJ/mol	Joback Calculated Property
logPoct/wat	1.206		Crippen Calculated Property
McVol	84.070	ml/mol	McGowan Calculated Property
Inp	[1003.00; 1003.00]
Inp	1003.00		NIST
Inp	1003.00		NIST

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	[95.60; 249.86]	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			-7.17000e+00
Coefficient B			4.17510e-01
Coefficient C			-1.46580e-04
Coefficient D			-1.39000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	95.60	J/mol×K	273.00	Calculated Property
Cp,gas	121.57	J/mol×K	353.78	Calculated Property
Cp,gas	145.44	J/mol×K	434.56	Calculated Property
Cp,gas	167.16	J/mol×K	515.33	Calculated Property
Cp,gas	186.68	J/mol×K	596.11	Calculated Property
Cp,gas	203.97	J/mol×K	676.89	Calculated Property
Cp,gas	218.97	J/mol×K	757.67	Calculated Property
Cp,gas	231.65	J/mol×K	838.44	Calculated Property
Cp,gas	241.96	J/mol×K	919.22	Calculated Property
Cp,gas	249.86	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2H-Thiopyran-3(4H)-one.

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

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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