Chemical Properties of Propanoic acid, 2,2-dimethyl-, hexyl ester (CAS 5434-57-1)

InChI

InChI=1S/C11H22O2/c1-5-6-7-8-9-13-10(12)11(2,3)4/h5-9H2,1-4H3

InChI Key

RQSINLZXJXXKOH-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCCCCCOC(=O)C(C)(C)C

Molecular Weight¹

186.29

CAS

5434-57-1

Other Names

• Hexyl neopentanoate
• Hexyl pivalate
• Pivalic acid, hexyl ester
• 1-Hexyl pivalate
• Hexyl 2,2-dimethylpropionate
• Propanoic acid, 2,2-dimethyl-, n-hexyl ester
• 2,2-Dimethylpropionic acid, hexyl ester
• n-Hexyl pivalate
• NSC 15684

• 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.
• I_p : 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	[253.71; 596.40]	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			-6.17500e+00
Coefficient B			1.11988e+00
Coefficient C			-6.51800e-04
Coefficient D			1.34500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	253.71	J/mol×K	273.00	Calculated Property
Cp,gas	314.39	J/mol×K	353.78	Calculated Property
Cp,gas	368.43	J/mol×K	434.56	Calculated Property
Cp,gas	416.25	J/mol×K	515.33	Calculated Property
Cp,gas	458.27	J/mol×K	596.11	Calculated Property
Cp,gas	494.93	J/mol×K	676.89	Calculated Property
Cp,gas	526.65	J/mol×K	757.67	Calculated Property
Cp,gas	553.85	J/mol×K	838.44	Calculated Property
Cp,gas	576.96	J/mol×K	919.22	Calculated Property
Cp,gas	596.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0077645; 0.0002302]	Pa×s	[258.48; 478.78]	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			-1.25047e+01
Coefficient B			1.97646e+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.			258.48
Temperature range, max.			478.78
η	0.0077645	Pa×s	258.48	Calculated Property
η	0.0040071	Pa×s	282.96	Calculated Property
η	0.0022978	Pa×s	307.44	Calculated Property
η	0.0014302	Pa×s	331.91	Calculated Property
η	0.0009501	Pa×s	356.39	Calculated Property
η	0.0006653	Pa×s	380.87	Calculated Property
η	0.0004863	Pa×s	405.35	Calculated Property
η	0.0003684	Pa×s	429.83	Calculated Property
η	0.0002875	Pa×s	454.30	Calculated Property
η	0.0002302	Pa×s	478.78	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2,2-dimethyl-, hexyl ester.

Sources

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

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