Chemical Properties of (3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one

InChI

InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3

InChI Key

UPJFTVFLSIQQAV-GXSJLCMTSA-N

Formula

C12H18O2

SMILES

CCCCC1OC(=O)C2=CCCCC21

Molecular Weight¹

194.27

Other Names

• (3S,3aR)-(-)-Sedanolide
• trans-Sedanolide
• trans-Neocnidilide
• Sedanolide, trans-
• 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-
• Neocnidilide

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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, 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	[220.68; 573.44]	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			-6.61370e+01
Coefficient B			1.26572e+00
Coefficient C			-8.48640e-04
Coefficient D			2.22500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	220.68	J/mol×K	273.00	Calculated Property
Cp,gas	285.28	J/mol×K	353.78	Calculated Property
Cp,gas	341.89	J/mol×K	434.56	Calculated Property
Cp,gas	391.21	J/mol×K	515.33	Calculated Property
Cp,gas	433.94	J/mol×K	596.11	Calculated Property
Cp,gas	470.79	J/mol×K	676.89	Calculated Property
Cp,gas	502.46	J/mol×K	757.67	Calculated Property
Cp,gas	529.66	J/mol×K	838.44	Calculated Property
Cp,gas	553.09	J/mol×K	919.22	Calculated Property
Cp,gas	573.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021686; 0.0007035]	Pa×s	[312.97; 528.16]	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			-8.89673e+00
Coefficient B			8.64750e+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.			312.97
Temperature range, max.			528.16
η	0.0021686	Pa×s	312.97	Calculated Property
η	0.0017824	Pa×s	336.88	Calculated Property
η	0.0015036	Pa×s	360.79	Calculated Property
η	0.0012955	Pa×s	384.70	Calculated Property
η	0.0011358	Pa×s	408.61	Calculated Property
η	0.0010104	Pa×s	432.52	Calculated Property
η	0.0009099	Pa×s	456.43	Calculated Property
η	0.0008281	Pa×s	480.34	Calculated Property
η	0.0007603	Pa×s	504.25	Calculated Property
η	0.0007035	Pa×s	528.16	Calculated Property

Similar Compounds

Find more compounds similar to (3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(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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