Chemical Properties of Hexahydro-3-butylphthalide (CAS 3553-34-2)

InChI

InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3

InChI Key

TZRMFZSOOVBPPN-UHFFFAOYSA-N

Formula

C12H20O2

SMILES

CCCCC1OC(=O)C2CCCCC12

Molecular Weight¹

196.29

CAS

3553-34-2

• 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).
• 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.
• 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, 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	[226.87; 614.44]	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			-8.22770e+01
Coefficient B			1.35472e+00
Coefficient C			-8.73000e-04
Coefficient D			2.15000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	226.87	J/mol×K	273.00	Calculated Property
Cp,gas	297.25	J/mol×K	353.78	Calculated Property
Cp,gas	359.21	J/mol×K	434.56	Calculated Property
Cp,gas	413.44	J/mol×K	515.33	Calculated Property
Cp,gas	460.61	J/mol×K	596.11	Calculated Property
Cp,gas	501.41	J/mol×K	676.89	Calculated Property
Cp,gas	536.51	J/mol×K	757.67	Calculated Property
Cp,gas	566.60	J/mol×K	838.44	Calculated Property
Cp,gas	592.35	J/mol×K	919.22	Calculated Property
Cp,gas	614.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023408; 0.0007665]	Pa×s	[295.45; 519.88]	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			-8.64341e+00
Coefficient B			7.64080e+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.			295.45
Temperature range, max.			519.88
η	0.0023408	Pa×s	295.45	Calculated Property
η	0.0019140	Pa×s	320.39	Calculated Property
η	0.0016112	Pa×s	345.32	Calculated Property
η	0.0013882	Pa×s	370.26	Calculated Property
η	0.0012187	Pa×s	395.20	Calculated Property
η	0.0010865	Pa×s	420.14	Calculated Property
η	0.0009813	Pa×s	445.07	Calculated Property
η	0.0008958	Pa×s	470.01	Calculated Property
η	0.0008254	Pa×s	494.95	Calculated Property
η	0.0007665	Pa×s	519.88	Calculated Property

Similar Compounds

Find more compounds similar to Hexahydro-3-butylphthalide.

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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