Chemical Properties of Benzoic acid, 2-methoxy-, 3-methylbutyl ester (CAS 959097-87-1)

InChI

InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-6-4-5-7-12(11)15-3/h4-7,10H,8-9H2,1-3H3

InChI Key

ZSQXARQEFCHHOX-UHFFFAOYSA-N

Formula

C13H18O3

SMILES

COc1ccccc1C(=O)OCCC(C)C

Molecular Weight¹

222.28

CAS

959097-87-1

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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	[257.98; 595.59]	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			2.06920e+01
Coefficient B			9.88360e-01
Coefficient C			-4.45160e-04
Coefficient D			3.17000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.98	J/mol×K	273.00	Calculated Property
Cp,gas	316.04	J/mol×K	353.78	Calculated Property
Cp,gas	368.73	J/mol×K	434.56	Calculated Property
Cp,gas	416.14	J/mol×K	515.33	Calculated Property
Cp,gas	458.39	J/mol×K	596.11	Calculated Property
Cp,gas	495.57	J/mol×K	676.89	Calculated Property
Cp,gas	527.78	J/mol×K	757.67	Calculated Property
Cp,gas	555.12	J/mol×K	838.44	Calculated Property
Cp,gas	577.69	J/mol×K	919.22	Calculated Property
Cp,gas	595.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021556; 0.0001407]	Pa×s	[324.77; 568.79]	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			-1.25020e+01
Coefficient B			2.06631e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			324.77
Temperature range, max.			568.79
η	0.0021556	Pa×s	324.77	Calculated Property
η	0.0013203	Pa×s	351.88	Calculated Property
η	0.0008674	Pa×s	379.00	Calculated Property
η	0.0006028	Pa×s	406.11	Calculated Property
η	0.0004384	Pa×s	433.22	Calculated Property
η	0.0003310	Pa×s	460.34	Calculated Property
η	0.0002579	Pa×s	487.45	Calculated Property
η	0.0002063	Pa×s	514.56	Calculated Property
η	0.0001687	Pa×s	541.68	Calculated Property
η	0.0001407	Pa×s	568.79	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-methoxy-, 3-methylbutyl ester.

Sources

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

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