Chemical Properties of 3-Methoxy cuminyl alcohol, isovaleryl ester

InChI

InChI=1S/C16H24O3/c1-11(2)8-16(17)19-10-13-6-7-14(12(3)4)15(9-13)18-5/h6-7,9,11-12H,8,10H2,1-5H3

InChI Key

STRDLKHJGYWBET-UHFFFAOYSA-N

Formula

C16H24O3

SMILES

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

Molecular Weight¹

264.36

• 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

Property	Value	Unit	Source
ΔfusH°	28.97	kJ/mol	Joback Calculated Property
logPoct/wat	3.908		Crippen Calculated Property
McVol	225.850	ml/mol	McGowan Calculated Property
Inp	[1759.00; 1759.00]
Inp	1759.00		NIST
Inp	1759.00		NIST

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	[323.86; 747.86]	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			3.05820e+01
Coefficient B			1.21980e+00
Coefficient C			-5.44520e-04
Coefficient D			4.20000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	323.86	J/mol×K	273.00	Calculated Property
Cp,gas	395.83	J/mol×K	353.78	Calculated Property
Cp,gas	461.27	J/mol×K	434.56	Calculated Property
Cp,gas	520.33	J/mol×K	515.33	Calculated Property
Cp,gas	573.12	J/mol×K	596.11	Calculated Property
Cp,gas	619.79	J/mol×K	676.89	Calculated Property
Cp,gas	660.47	J/mol×K	757.67	Calculated Property
Cp,gas	695.28	J/mol×K	838.44	Calculated Property
Cp,gas	724.37	J/mol×K	919.22	Calculated Property
Cp,gas	747.86	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016491; 0.0001027]	Pa×s	[356.10; 617.57]	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			-1.29657e+01
Coefficient B			2.33535e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			356.10
Temperature range, max.			617.57
η	0.0016491	Pa×s	356.10	Calculated Property
η	0.0010056	Pa×s	385.15	Calculated Property
η	0.0006572	Pa×s	414.20	Calculated Property
η	0.0004542	Pa×s	443.26	Calculated Property
η	0.0003285	Pa×s	472.31	Calculated Property
η	0.0002466	Pa×s	501.36	Calculated Property
η	0.0001911	Pa×s	530.41	Calculated Property
η	0.0001520	Pa×s	559.46	Calculated Property
η	0.0001237	Pa×s	588.51	Calculated Property
η	0.0001027	Pa×s	617.57	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy cuminyl alcohol, isovaleryl ester.

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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