Chemical Properties of 3-METHOXYPIPERONAL

InChI

InChI=1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3

InChI Key

LOFRBHZYZCIOJO-UHFFFAOYSA-N

Formula

C9H8O4

SMILES

COc1cc(C=O)cc2c1OCO2

Molecular Weight¹

180.16

Other Names

• 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
• 7-methoxybenzo-1,3-dioxole-5-carboxaldehyde

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.44	kJ/mol	Joback Calculated Property
ΔvapH°	74.08	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.35		Relay (1.0) Calculated Property
logPoct/wat	1.236		Crippen Calculated Property
McVol	122.230	ml/mol	McGowan Calculated Property
Inp	[1570.00; 1570.00]
Inp	1570.00		NIST
Inp	1570.00		NIST
Tboil	553.65	K	Relay (1.0) Calculated Property
Tfus	348.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[176.13; 377.40]	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			1.90600e+01
Coefficient B			6.84120e-01
Coefficient C			-4.25680e-04
Coefficient D			9.99000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.13	J/mol×K	273.00	Calculated Property
Cp,gas	212.23	J/mol×K	353.78	Calculated Property
Cp,gas	244.16	J/mol×K	434.56	Calculated Property
Cp,gas	272.23	J/mol×K	515.33	Calculated Property
Cp,gas	296.77	J/mol×K	596.11	Calculated Property
Cp,gas	318.08	J/mol×K	676.89	Calculated Property
Cp,gas	336.48	J/mol×K	757.67	Calculated Property
Cp,gas	352.29	J/mol×K	838.44	Calculated Property
Cp,gas	365.83	J/mol×K	919.22	Calculated Property
Cp,gas	377.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016780; 0.0005136]	Pa×s	[394.72; 567.01]	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			-1.02862e+01
Coefficient B			1.53783e+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.			394.72
Temperature range, max.			567.01
η	0.0016780	Pa×s	394.72	Calculated Property
η	0.0014013	Pa×s	413.86	Calculated Property
η	0.0011890	Pa×s	433.01	Calculated Property
η	0.0010230	Pa×s	452.15	Calculated Property
η	0.0008910	Pa×s	471.29	Calculated Property
η	0.0007845	Pa×s	490.44	Calculated Property
η	0.0006973	Pa×s	509.58	Calculated Property
η	0.0006251	Pa×s	528.72	Calculated Property
η	0.0005647	Pa×s	547.87	Calculated Property
η	0.0005136	Pa×s	567.01	Calculated Property

Similar Compounds

Find more compounds similar to 3-METHOXYPIPERONAL.

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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