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_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.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	12.93	kJ/mol	Joback Calculated Property
logPoct/wat	1.480		Crippen Calculated Property
McVol	104.030	ml/mol	McGowan 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

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	[141.58; 318.92]	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			3.68700e+01
Coefficient B			4.10650e-01
Coefficient C			-8.83000e-05
Coefficient D			-4.03000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	141.58	J/mol×K	273.00	Calculated Property
Cp,gas	169.31	J/mol×K	353.78	Calculated Property
Cp,gas	195.34	J/mol×K	434.56	Calculated Property
Cp,gas	219.53	J/mol×K	515.33	Calculated Property
Cp,gas	241.75	J/mol×K	596.11	Calculated Property
Cp,gas	261.88	J/mol×K	676.89	Calculated Property
Cp,gas	279.79	J/mol×K	757.67	Calculated Property
Cp,gas	295.35	J/mol×K	838.44	Calculated Property
Cp,gas	308.44	J/mol×K	919.22	Calculated Property
Cp,gas	318.92	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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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