Chemical Properties of HEXADECANOIC ACID, BUTYL ESTER (CAS 111-06-8)

InChI

InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3

InChI Key

GLYJVQDYLFAUFC-UHFFFAOYSA-N

Formula

C20H40O2

SMILES

CCCCCCCCCCCCCCCC(=O)OCCCC

Molecular Weight¹

312.54

CAS

111-06-8

Other Names

• Butyl ester of hexadecanoic acid
• Butyl hexadecanoate
• Butyl palmitate
• Palmitic acid, butyl ester
• n-Butyl hexadecanoate
• n-Butyl palmitate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor 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	0.9747		Relay (1.0) Calculated Property
ΔfH°gas	-774.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.92	kJ/mol	Joback Calculated Property
ΔvapH°	100.28	kJ/mol	Relay (1.0) Calculated Property
IE	9.69	eV	Relay (1.0) Calculated Property
log10WS	-6.82		Relay (1.0) Calculated Property
logPoct/wat	6.811		Crippen Calculated Property
McVol	300.100	ml/mol	McGowan Calculated Property
Pc	1018.78	kPa	Joback Calculated Property
Inp	[2157.00; 2188.00]
Inp	2157.00		NIST
Inp	2188.00		NIST
Inp	2174.00		NIST
Inp	2174.00		NIST
Inp	2169.00		NIST
Inp	2157.00		NIST
Inp	2157.00		NIST
Inp	2188.00		NIST
I	2419.00		NIST
Tboil	592.59	K	Relay (1.0) Calculated Property
Tc	776.54	K	Relay (1.0) Calculated Property
Tfus	284.30	K	Relay (1.0) Calculated Property
Vc	1.184	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	[898.83; 1004.02]	J/mol×K	[715.42; 883.67]
Cp,gas	898.83	J/mol×K	715.42	Joback Calculated Property
Cp,gas	918.61	J/mol×K	743.46	Joback Calculated Property
Cp,gas	937.46	J/mol×K	771.50	Joback Calculated Property
Cp,gas	955.41	J/mol×K	799.55	Joback Calculated Property
Cp,gas	972.47	J/mol×K	827.59	Joback Calculated Property
Cp,gas	988.67	J/mol×K	855.63	Joback Calculated Property
Cp,gas	1004.02	J/mol×K	883.67	Joback Calculated Property
η	[0.0000655; 0.0024348]	Pa×s	[357.49; 715.42]
η	0.0024348	Pa×s	357.49	Joback Calculated Property
η	0.0008663	Pa×s	417.15	Joback Calculated Property
η	0.0003992	Pa×s	476.80	Joback Calculated Property
η	0.0002185	Pa×s	536.46	Joback Calculated Property
η	0.0001350	Pa×s	596.11	Joback Calculated Property
η	0.0000910	Pa×s	655.77	Joback Calculated Property
η	0.0000655	Pa×s	715.42	Joback Calculated Property
ΔvapH	93.80	kJ/mol	368.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[517.80; 648.64]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			2.02510e+01
Coefficient B			-7.76715e+03
Coefficient C			-1.28730e+02
Temperature range, min.			517.80
Temperature range, max.			648.64
Pvap	1.33	kPa	517.80	Calculated Property
Pvap	2.74	kPa	532.34	Calculated Property
Pvap	5.34	kPa	546.88	Calculated Property
Pvap	9.97	kPa	561.41	Calculated Property
Pvap	17.88	kPa	575.95	Calculated Property
Pvap	30.88	kPa	590.49	Calculated Property
Pvap	51.61	kPa	605.03	Calculated Property
Pvap	83.65	kPa	619.56	Calculated Property
Pvap	131.87	kPa	634.10	Calculated Property
Pvap	202.67	kPa	648.64	Calculated Property

Similar Compounds

Find more compounds similar to HEXADECANOIC ACID, BUTYL ESTER.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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