Chemical Properties of Methyl 6-hydroxy-2-methyl-3,4-methylenedioxy-benzoate, acetylated

InChI

InChI=1S/C12H12O6/c1-6-10(12(14)15-3)8(18-7(2)13)4-9-11(6)17-5-16-9/h4H,5H2,1-3H3

InChI Key

ACGCOIAOACSKAM-UHFFFAOYSA-N

Formula

C12H12O6

SMILES

COC(=O)c1c(OC(C)=O)cc2c(c1C)OCO2

Molecular Weight¹

252.22

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[254.68; 536.07]	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			4.45500e+01
Coefficient B			8.88760e-01
Coefficient C			-4.50640e-04
Coefficient D			5.34000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	254.68	J/mol×K	273.00	Calculated Property
Cp,gas	304.94	J/mol×K	353.78	Calculated Property
Cp,gas	350.05	J/mol×K	434.56	Calculated Property
Cp,gas	390.19	J/mol×K	515.33	Calculated Property
Cp,gas	425.53	J/mol×K	596.11	Calculated Property
Cp,gas	456.23	J/mol×K	676.89	Calculated Property
Cp,gas	482.47	J/mol×K	757.67	Calculated Property
Cp,gas	504.41	J/mol×K	838.44	Calculated Property
Cp,gas	522.22	J/mol×K	919.22	Calculated Property
Cp,gas	536.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011520; 0.0002897]	Pa×s	[461.48; 645.59]	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			-1.16067e+01
Coefficient B			2.23377e+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.			461.48
Temperature range, max.			645.59
η	0.0011520	Pa×s	461.48	Calculated Property
η	0.0009381	Pa×s	481.94	Calculated Property
η	0.0007767	Pa×s	502.39	Calculated Property
η	0.0006527	Pa×s	522.85	Calculated Property
η	0.0005557	Pa×s	543.30	Calculated Property
η	0.0004787	Pa×s	563.76	Calculated Property
η	0.0004167	Pa×s	584.22	Calculated Property
η	0.0003661	Pa×s	604.67	Calculated Property
η	0.0003244	Pa×s	625.13	Calculated Property
η	0.0002897	Pa×s	645.59	Calculated Property

Similar Compounds

Find more compounds similar to Methyl 6-hydroxy-2-methyl-3,4-methylenedioxy-benzoate, acetylated.

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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