Chemical Properties of 2H-Thiopyran-3(4H)-one, dihydro-

InChI

InChI=1S/C5H8OS/c6-5-2-1-3-7-4-5/h1-4H2

InChI Key

ATAMXDLUUTYFKT-UHFFFAOYSA-N

Formula

C5H8OS

SMILES

O=C1CCCSC1

Molecular Weight¹

116.18

Other Names

• Dihydro-2H-thiopyran-3(4H)-one
• Tetrahydrothiopyran-3-one
• 1-Thiacyclohexan-3-one
• 3-Oxotetrahydrothiopyran
• 3-Thiacyclohexanone
• 5,6-Dihydro-2(H)-thiopyran-3(4H)-one
• Tetrahydrothia-3-pyranone

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3095		Relay (1.0) Calculated Property
ΔcH°liquid	-3531.00 ± 2.50	kJ/mol	NIST
ΔfG°	-59.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-133.00 ± 2.60	kJ/mol	NIST
ΔfusH°	2.64	kJ/mol	Joback Calculated Property
ΔvapH°	49.30 ± 0.10	kJ/mol	NIST
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	-0.08		Relay (1.0) Calculated Property
logPoct/wat	1.083		Crippen Calculated Property
McVol	88.370	ml/mol	McGowan Calculated Property
Pc	4883.38	kPa	Joback Calculated Property
Ip	[1541.00; 1541.00]
Ip	1541.00		NIST
Ip	1541.00		NIST
Tboil	470.97	K	Relay (1.0) Calculated Property
Tc	748.52	K	Relay (1.0) Calculated Property
Tfus	327.43	K	Relay (1.0) Calculated Property
Vc	0.291	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[102.08; 281.16]	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			-1.49500e+01
Coefficient B			4.73510e-01
Coefficient C			-1.59300e-04
Coefficient D			-1.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	102.08	J/mol×K	273.00	Calculated Property
Cp,gas	131.83	J/mol×K	353.78	Calculated Property
Cp,gas	159.25	J/mol×K	434.56	Calculated Property
Cp,gas	184.28	J/mol×K	515.33	Calculated Property
Cp,gas	206.87	J/mol×K	596.11	Calculated Property
Cp,gas	226.96	J/mol×K	676.89	Calculated Property
Cp,gas	244.49	J/mol×K	757.67	Calculated Property
Cp,gas	259.41	J/mol×K	838.44	Calculated Property
Cp,gas	271.65	J/mol×K	919.22	Calculated Property
Cp,gas	281.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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