Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, methyl ester

InChI

InChI=1S/C10H20O2/c1-8(6-9(11)12-5)7-10(2,3)4/h8H,6-7H2,1-5H3

InChI Key

DCPCIGBOUDWJEZ-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

COC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

172.26

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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 Log10 of Water solubility in mol/l 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	[232.18; 545.35]	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			-6.94800e+00
Coefficient B			1.03080e+00
Coefficient C			-6.00600e-04
Coefficient D			1.22100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	232.18	J/mol×K	273.00	Calculated Property
Cp,gas	287.96	J/mol×K	353.78	Calculated Property
Cp,gas	337.60	J/mol×K	434.56	Calculated Property
Cp,gas	381.47	J/mol×K	515.33	Calculated Property
Cp,gas	419.97	J/mol×K	596.11	Calculated Property
Cp,gas	453.47	J/mol×K	676.89	Calculated Property
Cp,gas	482.38	J/mol×K	757.67	Calculated Property
Cp,gas	507.07	J/mol×K	838.44	Calculated Property
Cp,gas	527.93	J/mol×K	919.22	Calculated Property
Cp,gas	545.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0142777; 0.0002248]	Pa×s	[232.21; 466.30]	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			-1.25179e+01
Coefficient B			1.92012e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			232.21
Temperature range, max.			466.30
η	0.0142777	Pa×s	232.21	Calculated Property
η	0.0062077	Pa×s	258.22	Calculated Property
η	0.0031435	Pa×s	284.23	Calculated Property
η	0.0017842	Pa×s	310.24	Calculated Property
η	0.0011054	Pa×s	336.25	Calculated Property
η	0.0007336	Pa×s	362.26	Calculated Property
η	0.0005143	Pa×s	388.27	Calculated Property
η	0.0003771	Pa×s	414.28	Calculated Property
η	0.0002868	Pa×s	440.29	Calculated Property
η	0.0002248	Pa×s	466.30	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, methyl ester.

Sources

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

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