Chemical Properties of 2-methylpropiovanillone

InChI

InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13)11(14-3)7(8)2/h5-6,13H,4H2,1-3H3

InChI Key

ITMQIDBFFCXSCX-UHFFFAOYSA-N

Formula

C11H14O3

SMILES

CCC(=O)c1ccc(O)c(OC)c1C

Molecular Weight¹

194.23

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	26.08	kJ/mol	Joback Calculated Property
logPoct/wat	2.302		Crippen Calculated Property
McVol	155.400	ml/mol	McGowan Calculated Property
Inp	[1611.00; 1611.00]
Inp	1611.00		NIST
Inp	1611.00		NIST
Tboil	558.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[219.89; 492.16]	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			1.15210e+01
Coefficient B			9.14360e-01
Coefficient C			-5.98380e-04
Coefficient D			1.64660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.89	J/mol×K	273.00	Calculated Property
Cp,gas	267.40	J/mol×K	353.78	Calculated Property
Cp,gas	309.38	J/mol×K	434.56	Calculated Property
Cp,gas	346.35	J/mol×K	515.33	Calculated Property
Cp,gas	378.83	J/mol×K	596.11	Calculated Property
Cp,gas	407.34	J/mol×K	676.89	Calculated Property
Cp,gas	432.41	J/mol×K	757.67	Calculated Property
Cp,gas	454.56	J/mol×K	838.44	Calculated Property
Cp,gas	474.30	J/mol×K	919.22	Calculated Property
Cp,gas	492.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003955; 0.0000358]	Pa×s	[449.07; 606.29]	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			-1.70950e+01
Coefficient B			4.15816e+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.			449.07
Temperature range, max.			606.29
η	0.0003955	Pa×s	449.07	Calculated Property
η	0.0002796	Pa×s	466.54	Calculated Property
η	0.0002027	Pa×s	484.01	Calculated Property
η	0.0001503	Pa×s	501.48	Calculated Property
η	0.0001137	Pa×s	518.94	Calculated Property
η	0.0000876	Pa×s	536.41	Calculated Property
η	0.0000686	Pa×s	553.88	Calculated Property
η	0.0000545	Pa×s	571.35	Calculated Property
η	0.0000439	Pa×s	588.82	Calculated Property
η	0.0000358	Pa×s	606.29	Calculated Property

Similar Compounds

Find more compounds similar to 2-methylpropiovanillone.

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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