Chemical Properties of Benzoic acid, 4-(neopentyl)oxy-, methyl ester

InChI

InChI=1S/C13H18O3/c1-13(2,3)9-16-11-7-5-10(6-8-11)12(14)15-4/h5-8H,9H2,1-4H3

InChI Key

UOCIVMZNSMYJHR-UHFFFAOYSA-N

Formula

C13H18O3

SMILES

COC(=O)c1ccc(OCC(C)(C)C)cc1

Molecular Weight¹

222.28

• 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	[256.84; 596.52]	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			-2.09900e+00
Coefficient B			1.10828e+00
Coefficient C			-6.13760e-04
Coefficient D			1.04100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	256.84	J/mol×K	273.00	Calculated Property
Cp,gas	317.78	J/mol×K	353.78	Calculated Property
Cp,gas	372.15	J/mol×K	434.56	Calculated Property
Cp,gas	420.29	J/mol×K	515.33	Calculated Property
Cp,gas	462.51	J/mol×K	596.11	Calculated Property
Cp,gas	499.16	J/mol×K	676.89	Calculated Property
Cp,gas	530.55	J/mol×K	757.67	Calculated Property
Cp,gas	557.02	J/mol×K	838.44	Calculated Property
Cp,gas	578.90	J/mol×K	919.22	Calculated Property
Cp,gas	596.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018901; 0.0001316]	Pa×s	[342.19; 572.09]	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			-1.29020e+01
Coefficient B			2.26903e+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.			342.19
Temperature range, max.			572.09
η	0.0018901	Pa×s	342.19	Calculated Property
η	0.0011924	Pa×s	367.73	Calculated Property
η	0.0007987	Pa×s	393.28	Calculated Property
η	0.0005618	Pa×s	418.82	Calculated Property
η	0.0004114	Pa×s	444.37	Calculated Property
η	0.0003117	Pa×s	469.91	Calculated Property
η	0.0002430	Pa×s	495.46	Calculated Property
η	0.0001941	Pa×s	521.00	Calculated Property
η	0.0001584	Pa×s	546.55	Calculated Property
η	0.0001316	Pa×s	572.09	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-(neopentyl)oxy-, methyl ester.

Sources

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

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