Chemical Properties of 4-Methoxy-2-(3-methyloxiranyl)-phenyl isobutyrate

InChI

InChI=1S/C14H18O4/c1-8(2)14(15)18-12-6-5-10(16-4)7-11(12)13-9(3)17-13/h5-9,13H,1-4H3

InChI Key

WSPQJFZGVXTTPB-UHFFFAOYSA-N

Formula

C14H18O4

SMILES

COc1ccc(OC(=O)C(C)C)c(C2OC2C)c1

Molecular Weight¹

250.29

• 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_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.50	kJ/mol	Joback Calculated Property
logPoct/wat	2.716		Crippen Calculated Property
McVol	192.680	ml/mol	McGowan Calculated Property
Ip	[2613.00; 2613.00]
Ip	2613.00		NIST
Ip	2613.00		NIST
Ip	2613.00		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	[277.93; 650.06]	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			7.10000e+00
Coefficient B			1.14528e+00
Coefficient C			-5.83420e-04
Coefficient D			8.11000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	277.93	J/mol×K	273.00	Calculated Property
Cp,gas	342.85	J/mol×K	353.78	Calculated Property
Cp,gas	401.27	J/mol×K	434.56	Calculated Property
Cp,gas	453.46	J/mol×K	515.33	Calculated Property
Cp,gas	499.68	J/mol×K	596.11	Calculated Property
Cp,gas	540.17	J/mol×K	676.89	Calculated Property
Cp,gas	575.20	J/mol×K	757.67	Calculated Property
Cp,gas	605.02	J/mol×K	838.44	Calculated Property
Cp,gas	629.89	J/mol×K	919.22	Calculated Property
Cp,gas	650.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015079; 0.0003406]	Pa×s	[388.83; 615.07]	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			-1.05414e+01
Coefficient B			1.57255e+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.			388.83
Temperature range, max.			615.07
η	0.0015079	Pa×s	388.83	Calculated Property
η	0.0011795	Pa×s	413.97	Calculated Property
η	0.0009490	Pa×s	439.11	Calculated Property
η	0.0007817	Pa×s	464.24	Calculated Property
η	0.0006569	Pa×s	489.38	Calculated Property
η	0.0005614	Pa×s	514.52	Calculated Property
η	0.0004869	Pa×s	539.66	Calculated Property
η	0.0004277	Pa×s	564.80	Calculated Property
η	0.0003799	Pa×s	589.93	Calculated Property
η	0.0003406	Pa×s	615.07	Calculated Property

Similar Compounds

Find more compounds similar to 4-Methoxy-2-(3-methyloxiranyl)-phenyl 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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