Chemical Properties of nonyl benzoate (CAS 5451-95-6)

InChI

InChI=1S/C16H24O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3

InChI Key

VUHMHACHBVTPMF-UHFFFAOYSA-N

Formula

C16H24O2

SMILES

CCCCCCCCCOC(=O)c1ccccc1

Molecular Weight¹

248.36

CAS

5451-95-6

Other Names

• Benzoic acid, nonyl ester

• 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	0.7883		Relay (1.0) Calculated Property
ΔfH°gas	-433.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.02	kJ/mol	Joback Calculated Property
ΔvapH°	84.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-5.49		Relay (1.0) Calculated Property
logPoct/wat	4.594		Crippen Calculated Property
McVol	219.980	ml/mol	McGowan Calculated Property
Pc	1769.87	kPa	Joback Calculated Property
Inp	[1856.00; 1909.71]
Inp	1885.24		NIST
Inp	Outlier 1909.71		NIST
Inp	1857.00		NIST
Inp	1859.00		NIST
Inp	1864.00		NIST
Inp	1874.00		NIST
Inp	1879.00		NIST
Inp	1856.00		NIST
Inp	1864.00		NIST
Inp	1873.00		NIST
Inp	1856.00		NIST
Inp	1860.00		NIST
Inp	1875.00		NIST
Inp	1859.00		NIST
Inp	1870.00		NIST
I	[2357.00; 2406.00]
I	2372.00		NIST
I	2400.00		NIST
I	2400.00		NIST
I	2374.00		NIST
I	2385.00		NIST
I	2406.00		NIST
I	2366.00		NIST
I	2387.00		NIST
I	2357.00		NIST
I	2375.00		NIST
I	2366.00		NIST
Tboil	588.56	K	Relay (1.0) Calculated Property
Tc	782.71	K	Relay (1.0) Calculated Property
Tfus	266.38	K	Relay (1.0) Calculated Property
Vc	0.834	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	[599.99; 689.21]	J/mol×K	[668.45; 863.72]
Cp,gas	599.99	J/mol×K	668.45	Joback Calculated Property
Cp,gas	617.16	J/mol×K	701.00	Joback Calculated Property
Cp,gas	633.37	J/mol×K	733.54	Joback Calculated Property
Cp,gas	648.65	J/mol×K	766.09	Joback Calculated Property
Cp,gas	663.03	J/mol×K	798.63	Joback Calculated Property
Cp,gas	676.54	J/mol×K	831.18	Joback Calculated Property
Cp,gas	689.21	J/mol×K	863.72	Joback Calculated Property
η	[0.0001218; 0.0018111]	Pa×s	[368.66; 668.45]
η	0.0018111	Pa×s	368.66	Joback Calculated Property
η	0.0008831	Pa×s	418.62	Joback Calculated Property
η	0.0005018	Pa×s	468.59	Joback Calculated Property
η	0.0003180	Pa×s	518.55	Joback Calculated Property
η	0.0002183	Pa×s	568.52	Joback Calculated Property
η	0.0001593	Pa×s	618.48	Joback Calculated Property
η	0.0001218	Pa×s	668.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to nonyl benzoate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.