Chemical Properties of 2,5-Dihydro-3,4-dimethylthiophen-2-one (CAS 33922-75-7)

InChI

InChI=1S/C6H8OS/c1-4-3-8-6(7)5(4)2/h3H2,1-2H3

InChI Key

IXXRQTNARJNVHF-UHFFFAOYSA-N

Formula

C6H8OS

SMILES

CC1=C(C)C(=O)SC1

Molecular Weight¹

128.19

CAS

33922-75-7

Other Names

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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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°	7.77	kJ/mol	Joback Calculated Property
IE	9.44 ± 0.05	eV	NIST
logPoct/wat	1.596		Crippen Calculated Property
McVol	98.160	ml/mol	McGowan Calculated Property
Inp	[1193.00; 1217.00]
Inp	1200.00		NIST
Inp	1193.00		NIST
Inp	1217.00		NIST
Inp	1200.00		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, 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	[126.81; 293.59]	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			2.56400e+01
Coefficient B			4.03150e-01
Coefficient C			-1.13300e-04
Coefficient D			-2.19000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	126.81	J/mol×K	273.00	Calculated Property
Cp,gas	153.12	J/mol×K	353.78	Calculated Property
Cp,gas	177.64	J/mol×K	434.56	Calculated Property
Cp,gas	200.31	J/mol×K	515.33	Calculated Property
Cp,gas	221.06	J/mol×K	596.11	Calculated Property
Cp,gas	239.82	J/mol×K	676.89	Calculated Property
Cp,gas	256.53	J/mol×K	757.67	Calculated Property
Cp,gas	271.10	J/mol×K	838.44	Calculated Property
Cp,gas	283.48	J/mol×K	919.22	Calculated Property
Cp,gas	293.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Dihydro-3,4-dimethylthiophen-2-one.

Sources

• 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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