Chemical Properties of 5-(1-Hydroxyethyl)-2(3H)-furanone, solerol isomer

InChI

InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h2,4,7H,3H2,1H3

InChI Key

SJEIEJGZIWPGFN-UHFFFAOYSA-N

Formula

C6H8O3

SMILES

CC(O)C1=CCC(=O)O1

Molecular Weight¹

128.13

Other Names

• Dihydro-5-(1-hydroxyethyl)-2(3H)-furanone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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 : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	14.13	kJ/mol	Joback Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
logPoct/wat	0.198		Crippen Calculated Property
McVol	93.550	ml/mol	McGowan Calculated Property
I	[2343.00; 2378.00]
I	2378.00		NIST
I	2343.00		NIST
I	2345.00		NIST
I	2343.00		NIST
I	2378.00		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	[131.66; 294.93]	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			-7.65000e+00
Coefficient B			6.20820e-01
Coefficient C			-4.37440e-04
Coefficient D			1.19200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	131.66	J/mol×K	273.00	Calculated Property
Cp,gas	162.51	J/mol×K	353.78	Calculated Property
Cp,gas	189.31	J/mol×K	434.56	Calculated Property
Cp,gas	212.42	J/mol×K	515.33	Calculated Property
Cp,gas	232.23	J/mol×K	596.11	Calculated Property
Cp,gas	249.12	J/mol×K	676.89	Calculated Property
Cp,gas	263.45	J/mol×K	757.67	Calculated Property
Cp,gas	275.62	J/mol×K	838.44	Calculated Property
Cp,gas	285.98	J/mol×K	919.22	Calculated Property
Cp,gas	294.93	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0148051; 0.0003062]	Pa×s	[280.99; 482.79]	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			-1.34920e+01
Coefficient B			2.60736e+03
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.			280.99
Temperature range, max.			482.79
η	0.0148051	Pa×s	280.99	Calculated Property
η	0.0074576	Pa×s	303.41	Calculated Property
η	0.0041284	Pa×s	325.83	Calculated Property
η	0.0024662	Pa×s	348.26	Calculated Property
η	0.0015680	Pa×s	370.68	Calculated Property
η	0.0010498	Pa×s	393.10	Calculated Property
η	0.0007339	Pa×s	415.52	Calculated Property
η	0.0005323	Pa×s	437.95	Calculated Property
η	0.0003983	Pa×s	460.37	Calculated Property
η	0.0003062	Pa×s	482.79	Calculated Property

Similar Compounds

Find more compounds similar to 5-(1-Hydroxyethyl)-2(3H)-furanone, solerol isomer.

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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