Chemical Properties of OCTYL BENZOATE

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

234.34

Other Names

• 1-octyl benzoate
• benzoic acid, octyl ester
• n-Octyl 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).
• I_np : Non-polar retention indices.
• I_p : 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	0.7482		Relay (1.0) Calculated Property
ΔfH°gas	-412.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.02	kJ/mol	Joback Calculated Property
ΔvapH°	80.81	kJ/mol	Relay (1.0) Calculated Property
IE	9.12	eV	Relay (1.0) Calculated Property
log10WS	-5.17		Relay (1.0) Calculated Property
logPoct/wat	4.204		Crippen Calculated Property
McVol	205.890	ml/mol	McGowan Calculated Property
Pc	1854.71	kPa	Joback Calculated Property
Inp	[1745.00; 1792.23]
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	1745.00		NIST
Inp	1757.00		NIST
Inp	1778.79		NIST
Inp	1762.00		NIST
Inp	1772.00		NIST
Ip	[2249.00; 2304.00]
Ip	2287.00		NIST
Ip	2270.00		NIST
Ip	2298.00		NIST
Ip	2300.00		NIST
Ip	2273.00		NIST
Ip	2287.00		NIST
Ip	2304.00		NIST
Ip	2258.00		NIST
Ip	2284.00		NIST
Ip	2249.00		NIST
Ip	2266.00		NIST
Ip	2287.00		NIST
Ip	2258.00		NIST
Tboil	532.55 ± 1.00	K	NIST
Tc	774.04	K	Relay (1.0) Calculated Property
Tfus	256.29	K	Relay (1.0) Calculated Property
Vc	0.780	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[282.77; 682.78]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.92430e+01
Coefficient B			1.29512e+00
Coefficient C			-7.28800e-04
Coefficient D			1.35700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	282.77	J/mol×K	273.00	Calculated Property
Cp,gas	353.73	J/mol×K	353.78	Calculated Property
Cp,gas	417.07	J/mol×K	434.56	Calculated Property
Cp,gas	473.20	J/mol×K	515.33	Calculated Property
Cp,gas	522.56	J/mol×K	596.11	Calculated Property
Cp,gas	565.57	J/mol×K	676.89	Calculated Property
Cp,gas	602.67	J/mol×K	757.67	Calculated Property
Cp,gas	634.29	J/mol×K	838.44	Calculated Property
Cp,gas	660.85	J/mol×K	919.22	Calculated Property
Cp,gas	682.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0028234; 0.0001672]	Pa×s	[327.56; 576.13]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.24212e+01
Coefficient B			2.14598e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			327.56
Temperature range, max.			576.13
η	0.0028234	Pa×s	327.56	Calculated Property
η	0.0016964	Pa×s	355.18	Calculated Property
η	0.0010970	Pa×s	382.80	Calculated Property
η	0.0007522	Pa×s	410.42	Calculated Property
η	0.0005410	Pa×s	438.04	Calculated Property
η	0.0004046	Pa×s	465.65	Calculated Property
η	0.0003126	Pa×s	493.27	Calculated Property
η	0.0002482	Pa×s	520.89	Calculated Property
η	0.0002017	Pa×s	548.51	Calculated Property
η	0.0001672	Pa×s	576.13	Calculated Property

Similar Compounds

Find more compounds similar to OCTYL BENZOATE.

Mixtures

• Diethylene glycol dibenzoate + OCTYL BENZOATE
• Diethylene glycol dibenzoate + Ethanol, 2,2'-oxybis- + OCTYL BENZOATE

Sources

• Cheméo Relay (1.0)
• 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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