Chemical Properties of 1,2-propanedione,1-(3,4-methylenedioxy)phenyl

InChI

InChI=1S/C10H8O4/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4H,5H2,1H3

InChI Key

FGXKZQWZZVCYBF-UHFFFAOYSA-N

Formula

C10H8O4

SMILES

CC(=O)C(=O)c1ccc2c(c1)OCO2

Molecular Weight¹

192.17

Other Names

• R,S-3',4'-methylenedioxy-«alpha»-pyrrolidinopropiophenone-M (desamino-oxo-)

• 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

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	[176.33; 400.79]	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			-1.83300e+01
Coefficient B			8.71320e-01
Coefficient C			-6.27720e-04
Coefficient D			1.75520e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.33	J/mol×K	273.00	Calculated Property
Cp,gas	219.13	J/mol×K	353.78	Calculated Property
Cp,gas	256.17	J/mol×K	434.56	Calculated Property
Cp,gas	288.01	J/mol×K	515.33	Calculated Property
Cp,gas	315.19	J/mol×K	596.11	Calculated Property
Cp,gas	338.28	J/mol×K	676.89	Calculated Property
Cp,gas	357.83	J/mol×K	757.67	Calculated Property
Cp,gas	374.40	J/mol×K	838.44	Calculated Property
Cp,gas	388.53	J/mol×K	919.22	Calculated Property
Cp,gas	400.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022432; 0.0006131]	Pa×s	[429.10; 612.20]	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			-1.04366e+01
Coefficient B			1.86091e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			429.10
Temperature range, max.			612.20
η	0.0022432	Pa×s	429.10	Calculated Property
η	0.0018434	Pa×s	449.44	Calculated Property
η	0.0015408	Pa×s	469.79	Calculated Property
η	0.0013072	Pa×s	490.13	Calculated Property
η	0.0011236	Pa×s	510.48	Calculated Property
η	0.0009771	Pa×s	530.82	Calculated Property
η	0.0008585	Pa×s	551.17	Calculated Property
η	0.0007613	Pa×s	571.51	Calculated Property
η	0.0006807	Pa×s	591.85	Calculated Property
η	0.0006131	Pa×s	612.20	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-propanedione,1-(3,4-methylenedioxy)phenyl.

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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