Chemical Properties of 3,4-Methylenedioxybenzylidene acetone (CAS 3160-37-0)

InChI

InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+

InChI Key

XIYPXOFSURQTTJ-NSCUHMNNSA-N

Formula

C11H10O3

SMILES

CC(=O)C=Cc1ccc2c(c1)OCO2

Molecular Weight¹

190.20

CAS

3160-37-0

Other Names

• 1-(3,4-Methylenedioxyphenyl)but-2-en-3-one
• 2-Butanone, 4-(3,4-(methylenedioxy)phenyl)-
• 3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)-
• 3-Buten-2-one, 4-(3,4-(methylenedioxy)phenyl)-
• 4-(3,4-methylenedioxyphenyl)but-3-en-2-one
• Acetone, piperonylidene-
• Heliotropyl acetone
• NSC 217304
• NSC 407384
• Piperonalacetone
• Piperonyl acetone
• Piperonylideneacetone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• 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
ΔfH°gas	-311.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.33	kJ/mol	Joback Calculated Property
ΔvapH°	74.25	kJ/mol	Relay (1.0) Calculated Property
IE	7.92	eV	Relay (1.0) Calculated Property
log10WS	-2.66		Relay (1.0) Calculated Property
logPoct/wat	2.017		Crippen Calculated Property
McVol	140.240	ml/mol	McGowan Calculated Property
Inp	[1525.00; 1549.00]
Inp	1549.00		NIST
Inp	1525.00		NIST
Inp	1549.00		NIST
Tboil	575.54	K	Relay (1.0) Calculated Property
Tfus	384.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[182.61; 432.78]	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			-4.07800e+01
Coefficient B			1.01432e+00
Coefficient C			-7.84620e-04
Coefficient D			2.43860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	182.61	J/mol×K	273.00	Calculated Property
Cp,gas	230.66	J/mol×K	353.78	Calculated Property
Cp,gas	271.84	J/mol×K	434.56	Calculated Property
Cp,gas	306.94	J/mol×K	515.33	Calculated Property
Cp,gas	336.71	J/mol×K	596.11	Calculated Property
Cp,gas	361.94	J/mol×K	676.89	Calculated Property
Cp,gas	383.38	J/mol×K	757.67	Calculated Property
Cp,gas	401.83	J/mol×K	838.44	Calculated Property
Cp,gas	418.04	J/mol×K	919.22	Calculated Property
Cp,gas	432.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020410; 0.0004366]	Pa×s	[384.15; 592.43]	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			-1.05809e+01
Coefficient B			1.68512e+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.			384.15
Temperature range, max.			592.43
η	0.0020410	Pa×s	384.15	Calculated Property
η	0.0015907	Pa×s	407.29	Calculated Property
η	0.0012735	Pa×s	430.43	Calculated Property
η	0.0010429	Pa×s	453.58	Calculated Property
η	0.0008708	Pa×s	476.72	Calculated Property
η	0.0007393	Pa×s	499.86	Calculated Property
η	0.0006369	Pa×s	523.00	Calculated Property
η	0.0005556	Pa×s	546.14	Calculated Property
η	0.0004901	Pa×s	569.29	Calculated Property
η	0.0004366	Pa×s	592.43	Calculated Property

Similar Compounds

Find more compounds similar to 3,4-Methylenedioxybenzylidene acetone.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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