Chemical Properties of 2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis- (CAS 55013-32-6)

InChI

InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3

InChI Key

WNVCMFHPRIBNCW-UHFFFAOYSA-N

Formula

C9H16O2

SMILES

CCCCC1OC(=O)CC1C

Molecular Weight¹

156.22

CAS

55013-32-6

Other Names

• cis-«beta»-Methyl-«gamma»-Octalactone
• cis-4-methyl-5-butyldihydro-2(3H)-furanone
• cis-5-Butyl-4-methyldihydrofuran-2(3H)-one
• (cis)-Oak-lactone
• (Z)-Oaklactone
• 5-Butyl-4-methyldihydro-2(3H)-furanone, (Z)-
• cis-Whiskey lactone
• 5-Butyldihydro-4-methyl-2(3H)-furanone (cis)
• (.+/-.)-cis-Whiskey lactone
• 5-Butyl-4-methyldihydro-2(3H)-furanone
• trans-«beta»-methyl-«gamma»-octalactone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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
ΔfH°gas	-484.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.64	kJ/mol	Joback Calculated Property
ΔvapH°	61.68	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.128		Crippen Calculated Property
McVol	134.250	ml/mol	McGowan Calculated Property
Inp	[1333.00; 1343.80]
Inp	1340.00		NIST
Inp	1343.80		NIST
Inp	1333.00		NIST
Inp	1340.00		NIST
I	[1949.00; 1967.00]
I	1967.00		NIST
I	1964.00		NIST
I	1953.00		NIST
I	1949.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[191.57; 478.15]	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			-2.41870e+01
Coefficient B			9.28440e-01
Coefficient C			-5.36000e-04
Coefficient D			1.09900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.57	J/mol×K	273.00	Calculated Property
Cp,gas	242.06	J/mol×K	353.78	Calculated Property
Cp,gas	287.07	J/mol×K	434.56	Calculated Property
Cp,gas	326.96	J/mol×K	515.33	Calculated Property
Cp,gas	362.08	J/mol×K	596.11	Calculated Property
Cp,gas	392.76	J/mol×K	676.89	Calculated Property
Cp,gas	419.37	J/mol×K	757.67	Calculated Property
Cp,gas	442.23	J/mol×K	838.44	Calculated Property
Cp,gas	461.71	J/mol×K	919.22	Calculated Property
Cp,gas	478.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018806; 0.0004428]	Pa×s	[247.22; 454.44]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-9.44770e+00
Coefficient B			7.84070e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			247.22
Temperature range, max.			454.44
η	0.0018806	Pa×s	247.22	Calculated Property
η	0.0014353	Pa×s	270.24	Calculated Property
η	0.0011429	Pa×s	293.27	Calculated Property
η	0.0009408	Pa×s	316.29	Calculated Property
η	0.0007952	Pa×s	339.32	Calculated Property
η	0.0006866	Pa×s	362.34	Calculated Property
η	0.0006033	Pa×s	385.36	Calculated Property
η	0.0005379	Pa×s	408.39	Calculated Property
η	0.0004855	Pa×s	431.41	Calculated Property
η	0.0004428	Pa×s	454.44	Calculated Property

Similar Compounds

Find more compounds similar to 2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-.

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

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