Chemical Properties of 3-Methyl-1,4-benzodioxan-2-carboxylic acid, ethyl ester

InChI

InChI=1S/C12H14O4/c1-3-14-12(13)11-8(2)15-9-6-4-5-7-10(9)16-11/h4-8,11H,3H2,1-2H3

InChI Key

JTBHBFGHWBSLFU-UHFFFAOYSA-N

Formula

C12H14O4

SMILES

CCOC(=O)C1Oc2ccccc2OC1C

Molecular Weight¹

222.24

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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 Volume, 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	[230.33; 552.18]	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			-1.69990e+01
Coefficient B			1.05944e+00
Coefficient C			-5.89160e-04
Coefficient D			9.89000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.33	J/mol×K	273.00	Calculated Property
Cp,gas	288.45	J/mol×K	353.78	Calculated Property
Cp,gas	340.25	J/mol×K	434.56	Calculated Property
Cp,gas	386.04	J/mol×K	515.33	Calculated Property
Cp,gas	426.14	J/mol×K	596.11	Calculated Property
Cp,gas	460.86	J/mol×K	676.89	Calculated Property
Cp,gas	490.51	J/mol×K	757.67	Calculated Property
Cp,gas	515.40	J/mol×K	838.44	Calculated Property
Cp,gas	535.86	J/mol×K	919.22	Calculated Property
Cp,gas	552.18	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021404; 0.0003729]	Pa×s	[369.59; 592.67]	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			-1.07892e+01
Coefficient B			1.71582e+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.			369.59
Temperature range, max.			592.67
η	0.0021404	Pa×s	369.59	Calculated Property
η	0.0015988	Pa×s	394.38	Calculated Property
η	0.0012361	Pa×s	419.16	Calculated Property
η	0.0009836	Pa×s	443.95	Calculated Property
η	0.0008018	Pa×s	468.74	Calculated Property
η	0.0006671	Pa×s	493.52	Calculated Property
η	0.0005649	Pa×s	518.31	Calculated Property
η	0.0004857	Pa×s	543.09	Calculated Property
η	0.0004231	Pa×s	567.88	Calculated Property
η	0.0003729	Pa×s	592.67	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methyl-1,4-benzodioxan-2-carboxylic acid, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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