Chemical Properties of Benzoic acid, 2-ethylhexyl ester (CAS 5444-75-7)

InChI

InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3

InChI Key

UADWUILHKRXHMM-UHFFFAOYSA-N

Formula

C15H22O3

SMILES

CCCCC(CC)COC(=O)c1ccccc1

Molecular Weight¹

250.33

CAS

5444-75-7

Other Names

• 2-Ethyl-1-hexanol benzoate
• 2-ethylhexyl benzoate
• Ethylhexyl benzoate

• 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• D^*_i : Self diffusion coefficient (m²/s).
• 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	0.6763		Relay (1.0) Calculated Property
ΔfH°gas	-417.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.49	kJ/mol	Joback Calculated Property
ΔvapH°	78.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-4.95		Relay (1.0) Calculated Property
logPoct/wat	4.060		Crippen Calculated Property
McVol	205.890	ml/mol	McGowan Calculated Property
Pc	1867.55	kPa	Joback Calculated Property
Inp	[1674.00; 1735.00]
Inp	1735.00		NIST
Inp	1674.00		NIST
Inp	1674.00		NIST
Inp	1735.00		NIST
I	[2598.00; 2598.00]
I	2598.00		NIST
I	2598.00		NIST
Tboil	575.47	K	Relay (1.0) Calculated Property
Tc	769.36	K	Relay (1.0) Calculated Property
Tfus	212.26	K	Relay (1.0) Calculated Property
Vc	0.742	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	[540.52; 630.58]	J/mol×K	[627.26; 826.21]
Cp,gas	540.52	J/mol×K	627.26	Joback Calculated Property
Cp,gas	557.99	J/mol×K	660.42	Joback Calculated Property
Cp,gas	574.43	J/mol×K	693.58	Joback Calculated Property
Cp,gas	589.88	J/mol×K	726.73	Joback Calculated Property
Cp,gas	604.37	J/mol×K	759.89	Joback Calculated Property
Cp,gas	617.92	J/mol×K	793.05	Joback Calculated Property
Cp,gas	630.58	J/mol×K	826.21	Joback Calculated Property
η	[0.0001146; 0.0038165]	Pa×s	[312.56; 627.26]
η	0.0038165	Pa×s	312.56	Joback Calculated Property
η	0.0013985	Pa×s	365.01	Joback Calculated Property
η	0.0006595	Pa×s	417.46	Joback Calculated Property
η	0.0003678	Pa×s	469.91	Joback Calculated Property
η	0.0002307	Pa×s	522.36	Joback Calculated Property
η	0.0001575	Pa×s	574.81	Joback Calculated Property
η	0.0001146	Pa×s	627.26	Joback Calculated Property
ρl	[910.61; 981.12]	kg/m3	[273.15; 363.15]
ρl	981.12	kg/m3	273.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	977.18	kg/m3	278.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	973.25	kg/m3	283.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	969.32	kg/m3	288.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	965.40	kg/m3	293.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	961.49	kg/m3	298.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	957.57	kg/m3	303.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	949.73	kg/m3	313.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	941.92	kg/m3	323.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	934.11	kg/m3	333.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	926.28	kg/m3	343.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	918.45	kg/m3	353.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρl	910.61	kg/m3	363.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
D*i	[2.18e-05; 6.38e-04]	m2/s	[258.42; 352.41]
D*i	2.26e-05	m2/s	258.42	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.18e-05	m2/s	258.44	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.21e-05	m2/s	258.46	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	3.30e-05	m2/s	264.21	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	3.31e-05	m2/s	264.21	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	5.57e-05	m2/s	273.42	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	5.61e-05	m2/s	273.50	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	5.67e-05	m2/s	273.67	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	7.32e-05	m2/s	278.40	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	7.24e-05	m2/s	278.43	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	7.27e-05	m2/s	278.45	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	7.33e-05	m2/s	278.50	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	1.10e-04	m2/s	288.41	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	1.11e-04	m2/s	288.46	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	1.34e-04	m2/s	293.37	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	1.35e-04	m2/s	293.38	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	1.63e-04	m2/s	298.06	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	1.64e-04	m2/s	298.09	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	1.65e-04	m2/s	298.14	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	1.60e-04	m2/s	298.27	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	1.60e-04	m2/s	298.29	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.25e-04	m2/s	307.92	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.26e-04	m2/s	308.07	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.22e-04	m2/s	308.26	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.21e-04	m2/s	308.30	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.54e-04	m2/s	313.05	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.54e-04	m2/s	313.06	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.91e-04	m2/s	317.99	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	2.92e-04	m2/s	318.06	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	3.74e-04	m2/s	327.81	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	3.74e-04	m2/s	327.87	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	4.18e-04	m2/s	332.77	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	4.18e-04	m2/s	332.80	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	4.22e-04	m2/s	333.30	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	4.72e-04	m2/s	337.81	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	4.71e-04	m2/s	337.81	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	5.84e-04	m2/s	347.49	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	5.82e-04	m2/s	347.52	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	6.38e-04	m2/s	352.18	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	6.36e-04	m2/s	352.33	Viscous Calibration Liquids for Self-diffusion Measurements
D*i	6.36e-04	m2/s	352.41	Viscous Calibration Liquids for Self-diffusion Measurements

Similar Compounds

Find more compounds similar to Benzoic acid, 2-ethylhexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Viscous Calibration Liquids for Self-diffusion Measurements
• Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
• Joback Method
• McGowan Method
• NIST Webbook

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