Chemical Properties of 4-hydroxy-2,5-dimethyl-3(2H)-thiophenone (CAS 26494-10-0)

InChI

InChI=1S/C6H8O2S/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3

InChI Key

LMGFTFOLCQQHHC-UHFFFAOYSA-N

Formula

C6H8O2S

SMILES

CC1=C(O)C(=O)C(C)S1

Molecular Weight¹

144.19

CAS

26494-10-0

Other Names

• 3(2H)-Thiophenone, 4-hydroxy-2,5-dimethyl-
• 4-hydroxy-2,5-dimethylthiophen-3(2H)-one

• 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).
• 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.
• I : 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
ΔfG°	-172.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-316.52	kJ/mol	Joback Calculated Property
ΔfusH°	12.93	kJ/mol	Joback Calculated Property
ΔvapH°	57.56	kJ/mol	Joback Calculated Property
log10WS	-1.67		Crippen Calculated Property
logPoct/wat	1.480		Crippen Calculated Property
McVol	104.030	ml/mol	McGowan Calculated Property
Pc	4522.49	kPa	Joback Calculated Property
Inp	[1158.00; 1181.00]
Inp	1181.00		NIST
Inp	1170.00		NIST
Inp	1158.00		NIST
I	[2040.00; 2044.00]
I	2040.00		NIST
I	2044.00		NIST
I	2040.00		NIST
Tboil	568.91	K	Joback Calculated Property
Tc	788.77	K	Joback Calculated Property
Tfus	406.57	K	Joback Calculated Property
Vc	0.370	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[234.49; 286.06]	J/mol×K	[568.91; 788.77]
Cp,gas	234.49	J/mol×K	568.91	Joback Calculated Property
Cp,gas	244.21	J/mol×K	605.55	Joback Calculated Property
Cp,gas	253.50	J/mol×K	642.20	Joback Calculated Property
Cp,gas	262.34	J/mol×K	678.84	Joback Calculated Property
Cp,gas	270.72	J/mol×K	715.48	Joback Calculated Property
Cp,gas	278.63	J/mol×K	752.13	Joback Calculated Property
Cp,gas	286.06	J/mol×K	788.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-hydroxy-2,5-dimethyl-3(2H)-thiophenone.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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