Chemical Properties of P-benzenediacetic acid, dimethyl ester (CAS 36076-25-2)

InChI

InChI=1S/C12H14O4/c1-15-11(13)7-9-3-5-10(6-4-9)8-12(14)16-2/h3-6H,7-8H2,1-2H3

InChI Key

WDAIQYFBXLZOHA-UHFFFAOYSA-N

Formula

C12H14O4

SMILES

COC(=O)Cc1ccc(CC(=O)OC)cc1

Molecular Weight¹

222.24

CAS

36076-25-2

• 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).
• 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	[238.02; 533.07]	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			2.31920e+01
Coefficient B			8.95840e-01
Coefficient C			-4.03960e-04
Coefficient D			1.80000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	238.02	J/mol×K	273.00	Calculated Property
Cp,gas	290.36	J/mol×K	353.78	Calculated Property
Cp,gas	337.68	J/mol×K	434.56	Calculated Property
Cp,gas	380.03	J/mol×K	515.33	Calculated Property
Cp,gas	417.48	J/mol×K	596.11	Calculated Property
Cp,gas	450.07	J/mol×K	676.89	Calculated Property
Cp,gas	477.87	J/mol×K	757.67	Calculated Property
Cp,gas	500.93	J/mol×K	838.44	Calculated Property
Cp,gas	519.32	J/mol×K	919.22	Calculated Property
Cp,gas	533.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019623; 0.0001569]	Pa×s	[348.60; 580.95]	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			-1.25502e+01
Coefficient B			2.20196e+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.			348.60
Temperature range, max.			580.95
η	0.0019623	Pa×s	348.60	Calculated Property
η	0.0012694	Pa×s	374.42	Calculated Property
η	0.0008687	Pa×s	400.23	Calculated Property
η	0.0006224	Pa×s	426.05	Calculated Property
η	0.0004633	Pa×s	451.87	Calculated Property
η	0.0003560	Pa×s	477.68	Calculated Property
η	0.0002811	Pa×s	503.50	Calculated Property
η	0.0002271	Pa×s	529.32	Calculated Property
η	0.0001871	Pa×s	555.13	Calculated Property
η	0.0001569	Pa×s	580.95	Calculated Property

Similar Compounds

Find more compounds similar to P-benzenediacetic acid, dimethyl ester.

Sources

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

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