Chemical Properties of 3-Methoxy-cuminyl isobutyrate

InChI

InChI=1S/C15H22O3/c1-10(2)13-7-6-12(8-14(13)17-5)9-18-15(16)11(3)4/h6-8,10-11H,9H2,1-5H3

InChI Key

JVOZDVTWETUPPI-UHFFFAOYSA-N

Formula

C15H22O3

SMILES

COc1cc(COC(=O)C(C)C)ccc1C(C)C

Molecular Weight¹

250.33

• 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.
• I : 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	[302.65; 696.27]	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			3.14910e+01
Coefficient B			1.12480e+00
Coefficient C			-4.90120e-04
Coefficient D			3.01000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	302.65	J/mol×K	273.00	Calculated Property
Cp,gas	369.41	J/mol×K	353.78	Calculated Property
Cp,gas	430.20	J/mol×K	434.56	Calculated Property
Cp,gas	485.10	J/mol×K	515.33	Calculated Property
Cp,gas	534.21	J/mol×K	596.11	Calculated Property
Cp,gas	577.63	J/mol×K	676.89	Calculated Property
Cp,gas	615.45	J/mol×K	757.67	Calculated Property
Cp,gas	647.77	J/mol×K	838.44	Calculated Property
Cp,gas	674.67	J/mol×K	919.22	Calculated Property
Cp,gas	696.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017967; 0.0001110]	Pa×s	[344.83; 603.29]	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			-1.28212e+01
Coefficient B			2.24119e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			344.83
Temperature range, max.			603.29
η	0.0017967	Pa×s	344.83	Calculated Property
η	0.0010901	Pa×s	373.55	Calculated Property
η	0.0007103	Pa×s	402.27	Calculated Property
η	0.0004900	Pa×s	430.98	Calculated Property
η	0.0003541	Pa×s	459.70	Calculated Property
η	0.0002659	Pa×s	488.42	Calculated Property
η	0.0002061	Pa×s	517.14	Calculated Property
η	0.0001640	Pa×s	545.86	Calculated Property
η	0.0001336	Pa×s	574.58	Calculated Property
η	0.0001110	Pa×s	603.29	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy-cuminyl isobutyrate.

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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