Chemical Properties of Hexanoic acid, 5-hydroxy-3-methyl-, «delta»-lactone (CAS 3720-20-5)

InChI

InChI=1S/C7H12O2/c1-5-3-6(2)9-7(8)4-5/h5-6H,3-4H2,1-2H3

InChI Key

KSFJZYURRNSMGO-UHFFFAOYSA-N

Formula

C7H12O2

SMILES

CC1CC(=O)OC(C)C1

Molecular Weight¹

128.17

CAS

3720-20-5

Other Names

• 2H-Pyran-2-one, tetrahydro-4,6-dimethyl-

• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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	[144.25; 376.75]	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			-2.74900e+01
Coefficient B			7.28840e-01
Coefficient C			-3.80800e-04
Coefficient D			5.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.25	J/mol×K	273.00	Calculated Property
Cp,gas	185.19	J/mol×K	353.78	Calculated Property
Cp,gas	221.93	J/mol×K	434.56	Calculated Property
Cp,gas	254.67	J/mol×K	515.33	Calculated Property
Cp,gas	283.57	J/mol×K	596.11	Calculated Property
Cp,gas	308.81	J/mol×K	676.89	Calculated Property
Cp,gas	330.57	J/mol×K	757.67	Calculated Property
Cp,gas	349.03	J/mol×K	838.44	Calculated Property
Cp,gas	364.36	J/mol×K	919.22	Calculated Property
Cp,gas	376.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020537; 0.0003429]	Pa×s	[221.16; 433.04]	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			-9.84663e+00
Coefficient B			8.09120e+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.			221.16
Temperature range, max.			433.04
η	0.0020537	Pa×s	221.16	Calculated Property
η	0.0014444	Pa×s	244.70	Calculated Property
η	0.0010806	Pa×s	268.24	Calculated Property
η	0.0008471	Pa×s	291.79	Calculated Property
η	0.0006887	Pa×s	315.33	Calculated Property
η	0.0005763	Pa×s	338.87	Calculated Property
η	0.0004935	Pa×s	362.41	Calculated Property
η	0.0004306	Pa×s	385.95	Calculated Property
η	0.0003818	Pa×s	409.50	Calculated Property
η	0.0003429	Pa×s	433.04	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 5-hydroxy-3-methyl-, «delta»-lactone.

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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