Chemical Properties of Benzoic acid, octyl ester (CAS 94-50-8)

InChI

InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

InChI Key

VECVSKFWRQYTAL-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

CCCCCCCCOC(=O)c1ccccc1

Molecular Weight¹

234.33

CAS

94-50-8

Other Names

• 1-octyl benzoate
• n-Octyl benzoate
• octyl benzoate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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
ΔfG°	-46.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-361.20	kJ/mol	Joback Calculated Property
ΔfusH°	31.43	kJ/mol	Joback Calculated Property
ΔvapH°	60.42	kJ/mol	Joback Calculated Property
log10WS	-4.64		Crippen Calculated Property
logPoct/wat	4.204		Crippen Calculated Property
McVol	205.890	ml/mol	McGowan Calculated Property
Pc	1921.98	kPa	Joback Calculated Property
Inp	[1745.00; 1792.23]
Inp	1745.00		NIST
Inp	1757.00		NIST
Inp	1778.79		NIST
Inp	Outlier 1792.23		NIST
Inp	1764.00		NIST
Inp	1755.00		NIST
Inp	1758.00		NIST
Inp	1762.00		NIST
Inp	1774.00		NIST
Inp	1777.00		NIST
Inp	1756.00		NIST
Inp	1764.00		NIST
Inp	1772.00		NIST
Inp	1745.00		NIST
Inp	1755.00		NIST
Inp	1757.00		NIST
Inp	1772.00		NIST
Inp	1756.00		NIST
Inp	1766.00		NIST
Inp	1745.00		NIST
Inp	1778.79		NIST
Inp	1762.00		NIST
Inp	1772.00		NIST
I	[2249.00; 2304.00]
I	2287.00		NIST
I	2287.00		NIST
I	2287.00		NIST
I	2270.00		NIST
I	2298.00		NIST
I	2300.00		NIST
I	2273.00		NIST
I	2287.00		NIST
I	2304.00		NIST
I	2258.00		NIST
I	2284.00		NIST
I	2249.00		NIST
I	2266.00		NIST
I	2258.00		NIST
Tboil	532.55 ± 1.00	K	NIST
Tc	843.08	K	Joback Calculated Property
Tfus	357.39	K	Joback Calculated Property
Vc	0.791	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[546.39; 633.62]	J/mol×K	[645.57; 843.08]
Cp,gas	546.39	J/mol×K	645.57	Joback Calculated Property
Cp,gas	563.17	J/mol×K	678.49	Joback Calculated Property
Cp,gas	579.02	J/mol×K	711.41	Joback Calculated Property
Cp,gas	593.96	J/mol×K	744.32	Joback Calculated Property
Cp,gas	608.02	J/mol×K	777.24	Joback Calculated Property
Cp,gas	621.23	J/mol×K	810.16	Joback Calculated Property
Cp,gas	633.62	J/mol×K	843.08	Joback Calculated Property
η	[0.0001364; 0.0019370]	Pa×s	[357.39; 645.57]
η	0.0019370	Pa×s	357.39	Joback Calculated Property
η	0.0009578	Pa×s	405.42	Joback Calculated Property
η	0.0005498	Pa×s	453.45	Joback Calculated Property
η	0.0003510	Pa×s	501.48	Joback Calculated Property
η	0.0002424	Pa×s	549.51	Joback Calculated Property
η	0.0001776	Pa×s	597.54	Joback Calculated Property
η	0.0001364	Pa×s	645.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, octyl ester.

Mixtures

• Diethylene glycol dibenzoate + Benzoic acid, octyl ester
• Diethylene glycol dibenzoate + Ethanol, 2,2'-oxybis- + Benzoic acid, octyl ester

Sources

• Crippen Method
• Crippen Method
• Experimental Isobaric Vapor Liquid Equilibrium for Binary Systems Diethylene Glycol Dibenzoate + Diethylene Glycol, Diethylene Glycol Dibenzoate + Octyl Benzoate, and Ternary System Diethylene Glycol Dibenzoate + Diethylene Glycol + Octyl Benzoate at 1.0152 kPa
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.