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°	38.97	kJ/mol	Joback Calculated Property
ΔvapH°	76.86	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	1420.78	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	733.08	K	Relay (1.0) Calculated Property
Tfus	252.63	K	Relay (1.0) Calculated Property
Vc	0.900	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	[612.42; 707.39]	J/mol×K	[601.02; 766.00]
Cp,gas	612.42	J/mol×K	601.02	Joback Calculated Property
Cp,gas	630.05	J/mol×K	628.52	Joback Calculated Property
Cp,gas	646.95	J/mol×K	656.01	Joback Calculated Property
Cp,gas	663.11	J/mol×K	683.51	Joback Calculated Property
Cp,gas	678.57	J/mol×K	711.01	Joback Calculated Property
Cp,gas	693.32	J/mol×K	738.50	Joback Calculated Property
Cp,gas	707.39	J/mol×K	766.00	Joback Calculated Property
η	[0.0001248; 0.0041353]	Pa×s	[301.14; 601.02]
η	0.0041353	Pa×s	301.14	Joback Calculated Property
η	0.0015235	Pa×s	351.12	Joback Calculated Property
η	0.0007198	Pa×s	401.10	Joback Calculated Property
η	0.0004016	Pa×s	451.08	Joback Calculated Property
η	0.0002517	Pa×s	501.06	Joback Calculated Property
η	0.0001717	Pa×s	551.04	Joback Calculated Property
η	0.0001248	Pa×s	601.02	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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