Chemical Properties of Butanedioic acid, methyl phenylmethyl ester (CAS 119450-11-2)

InChI

InChI=1S/C12H14O4/c1-15-11(13)7-8-12(14)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

InChI Key

MUXGHJRHNFYSBX-UHFFFAOYSA-N

Formula

C12H14O4

SMILES

COC(=O)CCC(=O)OCc1ccccc1

Molecular Weight¹

222.24

CAS

119450-11-2

Other Names

• Methyl benzyl succinate

• 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).
• 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_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, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[235.47; 536.11]	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			8.89300e+00
Coefficient B			9.55320e-01
Coefficient C			-4.71000e-04
Coefficient D			4.29000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.47	J/mol×K	273.00	Calculated Property
Cp,gas	289.81	J/mol×K	353.78	Calculated Property
Cp,gas	338.61	J/mol×K	434.56	Calculated Property
Cp,gas	381.99	J/mol×K	515.33	Calculated Property
Cp,gas	420.09	J/mol×K	596.11	Calculated Property
Cp,gas	453.04	J/mol×K	676.89	Calculated Property
Cp,gas	480.98	J/mol×K	757.67	Calculated Property
Cp,gas	504.05	J/mol×K	838.44	Calculated Property
Cp,gas	522.38	J/mol×K	919.22	Calculated Property
Cp,gas	536.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0026325; 0.0001604]	Pa×s	[336.08; 576.82]	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			-1.26442e+01
Coefficient B			2.25322e+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.			336.08
Temperature range, max.			576.82
η	0.0026325	Pa×s	336.08	Calculated Property
η	0.0016059	Pa×s	362.83	Calculated Property
η	0.0010484	Pa×s	389.58	Calculated Property
η	0.0007230	Pa×s	416.33	Calculated Property
η	0.0005215	Pa×s	443.07	Calculated Property
η	0.0003904	Pa×s	469.82	Calculated Property
η	0.0003015	Pa×s	496.57	Calculated Property
η	0.0002391	Pa×s	523.32	Calculated Property
η	0.0001939	Pa×s	550.07	Calculated Property
η	0.0001604	Pa×s	576.82	Calculated Property

Similar Compounds

Find more compounds similar to Butanedioic acid, methyl phenylmethyl ester.

Sources

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

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