Chemical Properties of Benzoic acid, hexyl ester (CAS 6789-88-4)

InChI

InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

InChI Key

UUGLJVMIFJNVFH-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

CCCCCCOC(=O)c1ccccc1

Molecular Weight¹

206.28

CAS

6789-88-4

Other Names

• Benzoic acid n-hexyl ester
• Hexylester kyseliny benzoove
• hexyl benzoate
• n-Hexyl 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	0.6631		Relay (1.0) Calculated Property
ΔfH°gas	-370.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.84	kJ/mol	Joback Calculated Property
ΔvapH°	73.50	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	3.424		Crippen Calculated Property
McVol	177.710	ml/mol	McGowan Calculated Property
Pc	1980.00	kPa	Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
Inp	[1540.00; 1599.00]
Inp	1575.95		NIST
Inp	Outlier 1595.76		NIST
Inp	1556.00		NIST
Inp	1555.00		NIST
Inp	1557.00		NIST
Inp	1568.00		NIST
Inp	1572.00		NIST
Inp	1558.00		NIST
Inp	1566.00		NIST
Inp	1573.00		NIST
Inp	1549.00		NIST
Inp	1556.00		NIST
Inp	1579.00		NIST
Inp	1579.00		NIST
Inp	1551.00		NIST
Inp	1551.00		NIST
Inp	Outlier 1599.00		NIST
Inp	1576.50		NIST
Inp	1574.00		NIST
Inp	1548.30		NIST
Inp	1547.10		NIST
Inp	1557.40		NIST
Inp	1565.30		NIST
Inp	1550.50		NIST
Inp	1556.00		NIST
Inp	1559.28		NIST
Inp	1551.00		NIST
Inp	1565.00		NIST
Inp	1550.00		NIST
Inp	1558.00		NIST
Inp	1565.00		NIST
Inp	1581.00		NIST
Inp	1580.00		NIST
Inp	1585.00		NIST
Inp	1545.00		NIST
Inp	1561.00		NIST
Inp	1576.00		NIST
Inp	1589.00		NIST
Inp	1560.00		NIST
Inp	1576.00		NIST
Inp	1593.00		NIST
Inp	1577.00		NIST
Inp	1540.00		NIST
Inp	1551.90		NIST
Inp	1542.70		NIST
Inp	1552.80		NIST
Inp	1552.20		NIST
Inp	1556.50		NIST
Inp	1549.00		NIST
Inp	1580.00		NIST
Inp	1581.00		NIST
Inp	1579.00		NIST
Inp	1580.00		NIST
Inp	1558.00		NIST
Inp	1551.00		NIST
Inp	1575.95		NIST
Inp	1568.00		NIST
Inp	1549.00		NIST
Inp	Outlier 1599.00		NIST
Inp	1557.40		NIST
Inp	1551.00		NIST
Ip	[2028.00; 2107.00]
Ip	2069.00		NIST
Ip	2097.00		NIST
Ip	2093.00		NIST
Ip	2073.00		NIST
Ip	2081.00		NIST
Ip	2107.00		NIST
Ip	2046.00		NIST
Ip	2070.00		NIST
Ip	2033.00		NIST
Ip	2051.00		NIST
Ip	2069.00		NIST
Ip	2056.00		NIST
Ip	Outlier 2028.00		NIST
Ip	2076.00		NIST
Ip	2095.00		NIST
Ip	2095.00		NIST
Ip	2056.00		NIST
Ip	2066.00		NIST
Ip	2095.00		NIST
Ip	2096.00		NIST
Ip	2096.00		NIST
Ip	2074.00		NIST
Ip	2046.00		NIST
Tboil	551.01	K	Relay (1.0) Calculated Property
Tc	749.60	K	Relay (1.0) Calculated Property
Tfus	243.08	K	Relay (1.0) Calculated Property
Vc	0.666	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	[240.34; 579.60]	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			-1.74250e+01
Coefficient B			1.10512e+00
Coefficient C			-6.20000e-04
Coefficient D			1.11900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	240.34	J/mol×K	273.00	Calculated Property
Cp,gas	300.90	J/mol×K	353.78	Calculated Property
Cp,gas	354.91	J/mol×K	434.56	Calculated Property
Cp,gas	402.74	J/mol×K	515.33	Calculated Property
Cp,gas	444.74	J/mol×K	596.11	Calculated Property
Cp,gas	481.25	J/mol×K	676.89	Calculated Property
Cp,gas	512.64	J/mol×K	757.67	Calculated Property
Cp,gas	539.26	J/mol×K	838.44	Calculated Property
Cp,gas	561.46	J/mol×K	919.22	Calculated Property
Cp,gas	579.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0032386; 0.0001884]	Pa×s	[305.02; 547.79]	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			-1.21507e+01
Coefficient B			1.95766e+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.			305.02
Temperature range, max.			547.79
η	0.0032386	Pa×s	305.02	Calculated Property
η	0.0019226	Pa×s	331.99	Calculated Property
η	0.0012344	Pa×s	358.97	Calculated Property
η	0.0008432	Pa×s	385.94	Calculated Property
η	0.0006053	Pa×s	412.92	Calculated Property
η	0.0004526	Pa×s	439.89	Calculated Property
η	0.0003500	Pa×s	466.87	Calculated Property
η	0.0002784	Pa×s	493.84	Calculated Property
η	0.0002267	Pa×s	520.82	Calculated Property
η	0.0001884	Pa×s	547.79	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
• Joback Method
• McGowan Method
• NIST Webbook

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