Chemical Properties of Benzoic acid, 4-methyl-, 3-methyl-2-butyl ester (CAS 212261-12-6)

InChI

InChI=1S/C13H18O2/c1-9(2)11(4)15-13(14)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3

InChI Key

UWWVEOGQBMAWBE-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

Cc1ccc(C(=O)OC(C)C(C)C)cc1

Molecular Weight¹

206.28

CAS

212261-12-6

Other Names

• 4-Methylbenzoic acid, 3-methylbut-2-yl ester

• 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).
• 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 Pressure, Critical Volume, 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	[242.26; 577.63]	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			-6.49000e+00
Coefficient B			1.05748e+00
Coefficient C			-5.59360e-04
Coefficient D			8.60000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	242.26	J/mol×K	273.00	Calculated Property
Cp,gas	301.42	J/mol×K	353.78	Calculated Property
Cp,gas	354.47	J/mol×K	434.56	Calculated Property
Cp,gas	401.69	J/mol×K	515.33	Calculated Property
Cp,gas	443.34	J/mol×K	596.11	Calculated Property
Cp,gas	479.69	J/mol×K	676.89	Calculated Property
Cp,gas	511.03	J/mol×K	757.67	Calculated Property
Cp,gas	537.61	J/mol×K	838.44	Calculated Property
Cp,gas	559.72	J/mol×K	919.22	Calculated Property
Cp,gas	577.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0043759; 0.0001557]	Pa×s	[287.54; 557.18]	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			-1.23247e+01
Coefficient B			1.98204e+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.			287.54
Temperature range, max.			557.18
η	0.0043759	Pa×s	287.54	Calculated Property
η	0.0022834	Pa×s	317.50	Calculated Property
η	0.0013330	Pa×s	347.46	Calculated Property
η	0.0008475	Pa×s	377.42	Calculated Property
η	0.0005760	Pa×s	407.38	Calculated Property
η	0.0004127	Pa×s	437.34	Calculated Property
η	0.0003087	Pa×s	467.30	Calculated Property
η	0.0002391	Pa×s	497.26	Calculated Property
η	0.0001906	Pa×s	527.22	Calculated Property
η	0.0001557	Pa×s	557.18	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-methyl-, 3-methyl-2-butyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.