Chemical Properties of 4-Heptanol, 2,6-dimethyl-, acetate

InChI

InChI=1S/C11H22O2/c1-8(2)6-11(7-9(3)4)13-10(5)12/h8-9,11H,6-7H2,1-5H3

InChI Key

XLJDNKNPKUBQMX-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CC(=O)OC(CC(C)C)CC(C)C

Molecular Weight¹

186.30

Other Names

• Diisobutylcarbinyl acetate
• 2,6-Dimethylheptyl-4-acetate
• 3-Methyl-1-isobutylbutyl acetate

• 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	[254.23; 596.55]	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			1.32520e+01
Coefficient B			1.01180e+00
Coefficient C			-4.89600e-04
Coefficient D			6.11000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	254.23	J/mol×K	273.00	Calculated Property
Cp,gas	312.63	J/mol×K	353.78	Calculated Property
Cp,gas	365.49	J/mol×K	434.56	Calculated Property
Cp,gas	413.01	J/mol×K	515.33	Calculated Property
Cp,gas	455.36	J/mol×K	596.11	Calculated Property
Cp,gas	492.75	J/mol×K	676.89	Calculated Property
Cp,gas	525.38	J/mol×K	757.67	Calculated Property
Cp,gas	553.42	J/mol×K	838.44	Calculated Property
Cp,gas	577.08	J/mol×K	919.22	Calculated Property
Cp,gas	596.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0270430; 0.0001985]	Pa×s	[211.06; 480.62]	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			-1.23727e+01
Coefficient B			1.84938e+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.			211.06
Temperature range, max.			480.62
η	0.0270430	Pa×s	211.06	Calculated Property
η	0.0091020	Pa×s	241.01	Calculated Property
η	0.0038973	Pa×s	270.96	Calculated Property
η	0.0019757	Pa×s	300.91	Calculated Property
η	0.0011327	Pa×s	330.87	Calculated Property
η	0.0007122	Pa×s	360.82	Calculated Property
η	0.0004808	Pa×s	390.77	Calculated Property
η	0.0003433	Pa×s	420.72	Calculated Property
η	0.0002563	Pa×s	450.67	Calculated Property
η	0.0001985	Pa×s	480.62	Calculated Property

Similar Compounds

Find more compounds similar to 4-Heptanol, 2,6-dimethyl-, acetate.

Sources

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

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