Chemical Properties of 4-(3,4-Methylenedioxyphenyl)-2-butanone

InChI

InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3

InChI Key

TZJLGGWGVLADDN-UHFFFAOYSA-N

Formula

C11H12O3

SMILES

CC(=O)CCc1ccc2c(c1)OCO2

Molecular Weight¹

192.21

Other Names

• 3,4-Methylenedioxybenzylacetone
• 2-Butanone, 4-(1,3-benzodioxol-5-yl)-
• 4-(1,3-benzodioxol-5-yl)butan-2-one

• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[196.62; 463.36]	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			-2.65980e+01
Coefficient B			9.94320e-01
Coefficient C			-7.00820e-04
Coefficient D			1.96460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.62	J/mol×K	273.00	Calculated Property
Cp,gas	246.16	J/mol×K	353.78	Calculated Property
Cp,gas	289.27	J/mol×K	434.56	Calculated Property
Cp,gas	326.58	J/mol×K	515.33	Calculated Property
Cp,gas	358.71	J/mol×K	596.11	Calculated Property
Cp,gas	386.27	J/mol×K	676.89	Calculated Property
Cp,gas	409.90	J/mol×K	757.67	Calculated Property
Cp,gas	430.21	J/mol×K	838.44	Calculated Property
Cp,gas	447.82	J/mol×K	919.22	Calculated Property
Cp,gas	463.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022259; 0.0005256]	Pa×s	[390.44; 582.56]	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			-1.04844e+01
Coefficient B			1.70888e+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.			390.44
Temperature range, max.			582.56
η	0.0022259	Pa×s	390.44	Calculated Property
η	0.0017741	Pa×s	411.79	Calculated Property
η	0.0014459	Pa×s	433.13	Calculated Property
η	0.0012013	Pa×s	454.48	Calculated Property
η	0.0010149	Pa×s	475.83	Calculated Property
η	0.0008698	Pa×s	497.17	Calculated Property
η	0.0007551	Pa×s	518.52	Calculated Property
η	0.0006628	Pa×s	539.87	Calculated Property
η	0.0005876	Pa×s	561.21	Calculated Property
η	0.0005256	Pa×s	582.56	Calculated Property

Similar Compounds

Find more compounds similar to 4-(3,4-Methylenedioxyphenyl)-2-butanone.

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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