Chemical Properties of 3-Isopropoxybenzoic acid, methyl ester

InChI

InChI=1S/C11H14O3/c1-8(2)14-10-6-4-5-9(7-10)11(12)13-3/h4-8H,1-3H3

InChI Key

GKWWRXCPQAQURQ-UHFFFAOYSA-N

Formula

C11H14O3

SMILES

COC(=O)c1cccc(OC(C)C)c1

Molecular Weight¹

194.23

Other Names

• Benzoic acid, 3-(isopropyl)oxy-, methyl ester
• Methyl 3-isopropoxybenzoate

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.55; 492.41]	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			2.25100e+01
Coefficient B			7.98360e-01
Coefficient C			-3.36360e-04
Coefficient D			7.90000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.55	J/mol×K	273.00	Calculated Property
Cp,gas	263.20	J/mol×K	353.78	Calculated Property
Cp,gas	306.57	J/mol×K	434.56	Calculated Property
Cp,gas	345.69	J/mol×K	515.33	Calculated Property
Cp,gas	380.57	J/mol×K	596.11	Calculated Property
Cp,gas	411.25	J/mol×K	676.89	Calculated Property
Cp,gas	437.75	J/mol×K	757.67	Calculated Property
Cp,gas	460.09	J/mol×K	838.44	Calculated Property
Cp,gas	478.30	J/mol×K	919.22	Calculated Property
Cp,gas	492.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024171; 0.0001554]	Pa×s	[302.23; 541.26]	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			-1.22390e+01
Coefficient B			1.87799e+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.			302.23
Temperature range, max.			541.26
η	0.0024171	Pa×s	302.23	Calculated Property
η	0.0014632	Pa×s	328.79	Calculated Property
η	0.0009548	Pa×s	355.35	Calculated Property
η	0.0006611	Pa×s	381.91	Calculated Property
η	0.0004802	Pa×s	408.46	Calculated Property
η	0.0003627	Pa×s	435.02	Calculated Property
η	0.0002829	Pa×s	461.58	Calculated Property
η	0.0002267	Pa×s	488.14	Calculated Property
η	0.0001859	Pa×s	514.70	Calculated Property
η	0.0001554	Pa×s	541.26	Calculated Property

Similar Compounds

Find more compounds similar to 3-Isopropoxybenzoic acid, methyl ester.

Sources

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

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