Chemical Properties of Isovaleric acid, 2,3-dimethylphenyl ester

InChI

InChI=1S/C13H18O2/c1-9(2)8-13(14)15-12-7-5-6-10(3)11(12)4/h5-7,9H,8H2,1-4H3

InChI Key

ULGFUZCCSGXVDJ-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

Cc1cccc(OC(=O)CC(C)C)c1C

Molecular Weight¹

206.28

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

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[245.13; 574.05]	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			9.49100e+00
Coefficient B			9.92080e-01
Coefficient C			-4.89120e-04
Coefficient D			6.16000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	245.13	J/mol×K	273.00	Calculated Property
Cp,gas	301.98	J/mol×K	353.78	Calculated Property
Cp,gas	353.30	J/mol×K	434.56	Calculated Property
Cp,gas	399.28	J/mol×K	515.33	Calculated Property
Cp,gas	440.12	J/mol×K	596.11	Calculated Property
Cp,gas	476.02	J/mol×K	676.89	Calculated Property
Cp,gas	507.17	J/mol×K	757.67	Calculated Property
Cp,gas	533.76	J/mol×K	838.44	Calculated Property
Cp,gas	555.99	J/mol×K	919.22	Calculated Property
Cp,gas	574.05	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022688; 0.0001652]	Pa×s	[315.06; 558.68]	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			-1.20967e+01
Coefficient B			1.89296e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			315.06
Temperature range, max.			558.68
η	0.0022688	Pa×s	315.06	Calculated Property
η	0.0014104	Pa×s	342.13	Calculated Property
η	0.0009401	Pa×s	369.20	Calculated Property
η	0.0006623	Pa×s	396.27	Calculated Property
η	0.0004880	Pa×s	423.34	Calculated Property
η	0.0003730	Pa×s	450.40	Calculated Property
η	0.0002939	Pa×s	477.47	Calculated Property
η	0.0002376	Pa×s	504.54	Calculated Property
η	0.0001963	Pa×s	531.61	Calculated Property
η	0.0001652	Pa×s	558.68	Calculated Property

Similar Compounds

Find more compounds similar to Isovaleric acid, 2,3-dimethylphenyl 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

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