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

• ω : Acentric Factor.
• 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_np : Non-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	0.2768		Relay (1.0) Calculated Property
ΔfG°	-29.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-58.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	3.86	kJ/mol	Joback Calculated Property
ΔvapH°	48.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
log10WS	-0.81		Relay (1.0) Calculated Property
logPoct/wat	1.206		Crippen Calculated Property
McVol	84.070	ml/mol	McGowan Calculated Property
Pc	5138.68	kPa	Joback Calculated Property
Inp	[1003.00; 1003.00]
Inp	1003.00		NIST
Inp	1003.00		NIST
Tboil	464.28	K	Relay (1.0) Calculated Property
Tc	695.17	K	Relay (1.0) Calculated Property
Tfus	340.01	K	Relay (1.0) Calculated Property
Vc	0.270	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[150.54; 209.12]	J/mol×K	[452.83; 703.24]
Cp,gas	150.54	J/mol×K	452.83	Joback Calculated Property
Cp,gas	161.78	J/mol×K	494.57	Joback Calculated Property
Cp,gas	172.44	J/mol×K	536.30	Joback Calculated Property
Cp,gas	182.51	J/mol×K	578.04	Joback Calculated Property
Cp,gas	191.98	J/mol×K	619.77	Joback Calculated Property
Cp,gas	200.85	J/mol×K	661.51	Joback Calculated Property
Cp,gas	209.12	J/mol×K	703.24	Joback Calculated Property

Similar Compounds

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

Sources

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

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