Chemical Properties of Sobrerol 8-acetate (CAS 93133-02-9)

InChI

InChI=1S/C12H20O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10-11,14H,6-7H2,1-4H3

InChI Key

ISKWEZUCHJMRLH-UHFFFAOYSA-N

Formula

C12H20O3

SMILES

CC(=O)OC(C)(C)C1CC=C(C)C(O)C1

Molecular Weight¹

212.29

CAS

93133-02-9

• 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	[247.65; 624.06]	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			-3.93800e+01
Coefficient B			1.22898e+00
Coefficient C			-6.82440e-04
Coefficient D			1.16900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	247.65	J/mol×K	273.00	Calculated Property
Cp,gas	315.17	J/mol×K	353.78	Calculated Property
Cp,gas	375.40	J/mol×K	434.56	Calculated Property
Cp,gas	428.72	J/mol×K	515.33	Calculated Property
Cp,gas	475.49	J/mol×K	596.11	Calculated Property
Cp,gas	516.08	J/mol×K	676.89	Calculated Property
Cp,gas	550.86	J/mol×K	757.67	Calculated Property
Cp,gas	580.21	J/mol×K	838.44	Calculated Property
Cp,gas	604.48	J/mol×K	919.22	Calculated Property
Cp,gas	624.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0056487; 0.0000894]	Pa×s	[346.99; 586.89]	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			-1.53201e+01
Coefficient B			3.51977e+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.			346.99
Temperature range, max.			586.89
η	0.0056487	Pa×s	346.99	Calculated Property
η	0.0027395	Pa×s	373.65	Calculated Property
η	0.0014631	Pa×s	400.30	Calculated Property
η	0.0008450	Pa×s	426.96	Calculated Property
η	0.0005206	Pa×s	453.61	Calculated Property
η	0.0003384	Pa×s	480.27	Calculated Property
η	0.0002302	Pa×s	506.92	Calculated Property
η	0.0001627	Pa×s	533.58	Calculated Property
η	0.0001189	Pa×s	560.23	Calculated Property
η	0.0000894	Pa×s	586.89	Calculated Property

Similar Compounds

Find more compounds similar to Sobrerol 8-acetate.

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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