Chemical Properties of Nonanoic acid, hexyl ester (CAS 6561-39-3)

InChI

InChI=1S/C15H30O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h3-14H2,1-2H3

InChI Key

GPHBCFMWKGZPRP-UHFFFAOYSA-N

Formula

C15H30O2

SMILES

CCCCCCCCC(=O)OCCCCCC

Molecular Weight¹

242.40

CAS

6561-39-3

Other Names

• hexyl nonan-1-oate

• 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 : 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

Property	Value	Unit	Source
ω	0.8000		Relay (1.0) Calculated Property
ΔfH°gas	-670.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.39	kJ/mol	Joback Calculated Property
ΔvapH°	74.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.51	eV	Relay (1.0) Calculated Property
log10WS	-5.07		Relay (1.0) Calculated Property
logPoct/wat	4.861		Crippen Calculated Property
McVol	229.650	ml/mol	McGowan Calculated Property
Pc	1465.73	kPa	Joback Calculated Property
Inp	[1663.00; 1684.80]
Inp	1684.80		NIST
Inp	1677.00		NIST
Inp	1668.00		NIST
Inp	1663.00		NIST
Inp	1669.00		NIST
Inp	1684.80		NIST
Inp	1668.00		NIST
I	1900.00		NIST
Tboil	550.68	K	Relay (1.0) Calculated Property
Tc	728.63	K	Relay (1.0) Calculated Property
Tfus	254.66	K	Relay (1.0) Calculated Property
Vc	0.897	m3/kmol	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[620.74; 714.65]	J/mol×K	[618.89; 786.41]
Cp,gas	620.74	J/mol×K	618.89	Joback Calculated Property
Cp,gas	638.14	J/mol×K	646.81	Joback Calculated Property
Cp,gas	654.83	J/mol×K	674.73	Joback Calculated Property
Cp,gas	670.81	J/mol×K	702.65	Joback Calculated Property
Cp,gas	686.10	J/mol×K	730.57	Joback Calculated Property
Cp,gas	700.70	J/mol×K	758.49	Joback Calculated Property
Cp,gas	714.65	J/mol×K	786.41	Joback Calculated Property
η	[0.0001371; 0.0025922]	Pa×s	[330.97; 618.89]
η	0.0025922	Pa×s	330.97	Joback Calculated Property
η	0.0011647	Pa×s	378.96	Joback Calculated Property
η	0.0006264	Pa×s	426.94	Joback Calculated Property
η	0.0003819	Pa×s	474.93	Joback Calculated Property
η	0.0002549	Pa×s	522.92	Joback Calculated Property
η	0.0001822	Pa×s	570.90	Joback Calculated Property
η	0.0001371	Pa×s	618.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to Nonanoic acid, hexyl ester.

Sources

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

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