Chemical Properties of 3,4-Methylenedioxyphenyl acetone (CAS 4676-39-5)

InChI

InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3

InChI Key

XIYKRJLTYKUWAM-UHFFFAOYSA-N

Formula

C10H10O3

SMILES

CC(=O)Cc1ccc2c(c1)OCO2

Molecular Weight¹

178.18

CAS

4676-39-5

Other Names

• (3,4-(Methylenedioxy)phenyl)-2-propanone
• 2-Propanone, 1-(1,3-benzodioxol-5-yl)-
• Methyl piperonyl ketone
• 1-(Acetonyl)-3,4-methylenedioxybenzene
• 2-Propanone, (3,4-(methylenedioxy)phenyl)-
• 2-Propanone, 1-(3,4-(methylenedioxy)phenyl)-
• 3,4-Methylenedioxybenzyl methyl ketone
• 5-Acetonyl-1,3-benzodioxole
• 2-Propanone, 1-[1,3-benzodioxo-5-yl]-
• (1,3-Benzodioxolan-5-yl)acetone
• NSC 16688
• 1-(1,3-benzodioxol-5-yl)acetone

• 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).
• 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	-363.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.54	kJ/mol	Joback Calculated Property
ΔvapH°	66.58	kJ/mol	Relay (1.0) Calculated Property
IE	7.93	eV	Relay (1.0) Calculated Property
log10WS	-2.06		Relay (1.0) Calculated Property
logPoct/wat	1.547		Crippen Calculated Property
McVol	130.450	ml/mol	McGowan Calculated Property
Tboil	[557.00; 557.00]	K
Tboil	557.00 ± 4.00	K	NIST
Tboil	557.00 ± 3.00	K	NIST
Tfus	309.74	K	Relay (1.0) Calculated Property

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	[175.40; 411.77]	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			-2.56890e+01
Coefficient B			8.99320e-01
Coefficient C			-6.46420e-04
Coefficient D			1.84560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.40	J/mol×K	273.00	Calculated Property
Cp,gas	219.74	J/mol×K	353.78	Calculated Property
Cp,gas	258.19	J/mol×K	434.56	Calculated Property
Cp,gas	291.35	J/mol×K	515.33	Calculated Property
Cp,gas	319.80	J/mol×K	596.11	Calculated Property
Cp,gas	344.11	J/mol×K	676.89	Calculated Property
Cp,gas	364.89	J/mol×K	757.67	Calculated Property
Cp,gas	382.70	J/mol×K	838.44	Calculated Property
Cp,gas	398.13	J/mol×K	919.22	Calculated Property
Cp,gas	411.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022370; 0.0005387]	Pa×s	[379.17; 569.61]	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			-1.03612e+01
Coefficient B			1.61472e+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.			379.17
Temperature range, max.			569.61
η	0.0022370	Pa×s	379.17	Calculated Property
η	0.0017862	Pa×s	400.33	Calculated Property
η	0.0014587	Pa×s	421.49	Calculated Property
η	0.0012146	Pa×s	442.65	Calculated Property
η	0.0010284	Pa×s	463.81	Calculated Property
η	0.0008835	Pa×s	484.97	Calculated Property
η	0.0007687	Pa×s	506.13	Calculated Property
η	0.0006763	Pa×s	527.29	Calculated Property
η	0.0006010	Pa×s	548.45	Calculated Property
η	0.0005387	Pa×s	569.61	Calculated Property

Similar Compounds

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

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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