Chemical Properties of 3,6-Dimethyl-4,5,6,7-tetrahydrobenzofuran-2(3H)-one (CAS 16642-41-4)

InChI

InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-7H,3-5H2,1-2H3

InChI Key

APRDSJRFFKMSPY-UHFFFAOYSA-N

Formula

C10H14O2

SMILES

CC1CCC2=C(C1)OC(=O)C2C

Molecular Weight¹

166.22

CAS

16642-41-4

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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, 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	[180.81; 467.22]	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			-5.00200e+01
Coefficient B			1.01624e+00
Coefficient C			-6.72800e-04
Coefficient D			1.73800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	180.81	J/mol×K	273.00	Calculated Property
Cp,gas	232.99	J/mol×K	353.78	Calculated Property
Cp,gas	278.80	J/mol×K	434.56	Calculated Property
Cp,gas	318.79	J/mol×K	515.33	Calculated Property
Cp,gas	353.51	J/mol×K	596.11	Calculated Property
Cp,gas	383.50	J/mol×K	676.89	Calculated Property
Cp,gas	409.32	J/mol×K	757.67	Calculated Property
Cp,gas	431.51	J/mol×K	838.44	Calculated Property
Cp,gas	450.63	J/mol×K	919.22	Calculated Property
Cp,gas	467.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015078; 0.0006610]	Pa×s	[302.95; 504.59]	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			-8.56069e+00
Coefficient B			6.25170e+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.			302.95
Temperature range, max.			504.59
η	0.0015078	Pa×s	302.95	Calculated Property
η	0.0013081	Pa×s	325.35	Calculated Property
η	0.0011558	Pa×s	347.76	Calculated Property
η	0.0010366	Pa×s	370.16	Calculated Property
η	0.0009414	Pa×s	392.57	Calculated Property
η	0.0008638	Pa×s	414.97	Calculated Property
η	0.0007997	Pa×s	437.38	Calculated Property
η	0.0007459	Pa×s	459.78	Calculated Property
η	0.0007002	Pa×s	482.18	Calculated Property
η	0.0006610	Pa×s	504.59	Calculated Property

Similar Compounds

Find more compounds similar to 3,6-Dimethyl-4,5,6,7-tetrahydrobenzofuran-2(3H)-one.

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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