Chemical Properties of 2(5H)-Furanone, 5,5-dimethyl- (CAS 20019-64-1)

InChI

InChI=1S/C6H8O2/c1-6(2)4-3-5(7)8-6/h3-4H,1-2H3

InChI Key

YNKQMZRTPPVLLL-UHFFFAOYSA-N

Formula

C6H8O2

SMILES

CC1(C)C=CC(=O)O1

Molecular Weight¹

112.13

CAS

20019-64-1

Other Names

• 4,4-Dimethyl-2-buten-4-olide
• 4,4-Dimethyl-2-butenolide
• 4,4-Dimethylbut-2-enolide
• 5,5-Dimethyl-2(5H)-furanone
• 5,5-Dimethylbut-3-enolide
• 5,5-Dimethylfuran-2(5H)-one
• 4,4-Dimethylcrotonolactone

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	8.72	kJ/mol	Joback Calculated Property
IE	9.96	eV	Relay (1.0) Calculated Property
logPoct/wat	0.878		Crippen Calculated Property
McVol	87.680	ml/mol	McGowan Calculated Property
Inp	[904.00; 962.10]
Inp	956.00		NIST
Inp	907.50		NIST
Inp	952.00		NIST
Inp	952.00		NIST
Inp	951.70		NIST
Inp	945.00		NIST
Inp	960.00		NIST
Inp	958.00		NIST
Inp	962.10		NIST
Inp	946.00		NIST
Inp	946.00		NIST
Inp	956.00		NIST
Inp	945.00		NIST
Inp	910.00		NIST
Inp	904.00		NIST
Inp	904.00		NIST
Inp	907.50		NIST
Inp	951.70		NIST
I	[1583.00; 1590.00]
I	1583.00		NIST
I	1583.00		NIST
I	1590.00		NIST
I	1587.00		NIST
I	1587.00		NIST
I	1590.00		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	[115.26; 292.75]	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			-6.96100e+01
Coefficient B			9.05840e-01
Coefficient C			-9.48080e-04
Coefficient D			4.04600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	115.26	J/mol×K	273.00	Calculated Property
Cp,gas	150.11	J/mol×K	353.78	Calculated Property
Cp,gas	178.20	J/mol×K	434.56	Calculated Property
Cp,gas	200.79	J/mol×K	515.33	Calculated Property
Cp,gas	219.18	J/mol×K	596.11	Calculated Property
Cp,gas	234.63	J/mol×K	676.89	Calculated Property
Cp,gas	248.44	J/mol×K	757.67	Calculated Property
Cp,gas	261.87	J/mol×K	838.44	Calculated Property
Cp,gas	276.22	J/mol×K	919.22	Calculated Property
Cp,gas	292.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2(5H)-Furanone, 5,5-dimethyl-.

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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