Chemical Properties of Butyric acid, tetradecyl ester (CAS 6221-98-3)

InChI

InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-18(19)16-4-2/h3-17H2,1-2H3

InChI Key

KIRBCTVJSVTCCQ-UHFFFAOYSA-N

Formula

C18H36O2

SMILES

CCCCCCCCCCCCCCOC(=O)CCC

Molecular Weight¹

284.48

CAS

6221-98-3

Other Names

• 1-Tetradecanol, butanoate
• Butanoic acid, tetradecyl ester
• Tetradecyl butyrate

• 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 : 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	0.9049		Relay (1.0) Calculated Property
ΔfH°gas	-730.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.74	kJ/mol	Joback Calculated Property
ΔvapH°	93.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-6.20		Relay (1.0) Calculated Property
logPoct/wat	6.031		Crippen Calculated Property
McVol	271.920	ml/mol	McGowan Calculated Property
Pc	1156.14	kPa	Joback Calculated Property
Inp	[1959.00; 1974.00]
Inp	1959.00		NIST
Inp	1965.00		NIST
Inp	1969.00		NIST
Inp	1967.00		NIST
Inp	1964.00		NIST
Inp	1961.00		NIST
Inp	1972.00		NIST
Inp	1964.00		NIST
Inp	1974.00		NIST
I	2212.00		NIST
Tboil	574.77	K	Relay (1.0) Calculated Property
Tc	759.37	K	Relay (1.0) Calculated Property
Tfus	271.15 ± 4.00	K	NIST
Vc	1.072	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	[780.72; 882.13]	J/mol×K	[669.66; 835.25]
Cp,gas	780.72	J/mol×K	669.66	Joback Calculated Property
Cp,gas	799.68	J/mol×K	697.26	Joback Calculated Property
Cp,gas	817.79	J/mol×K	724.86	Joback Calculated Property
Cp,gas	835.07	J/mol×K	752.45	Joback Calculated Property
Cp,gas	851.54	J/mol×K	780.05	Joback Calculated Property
Cp,gas	867.22	J/mol×K	807.65	Joback Calculated Property
Cp,gas	882.13	J/mol×K	835.25	Joback Calculated Property
η	[0.0000858; 0.0030583]	Pa×s	[334.95; 669.66]
η	0.0030583	Pa×s	334.95	Joback Calculated Property
η	0.0011019	Pa×s	390.74	Joback Calculated Property
η	0.0005123	Pa×s	446.52	Joback Calculated Property
η	0.0002824	Pa×s	502.30	Joback Calculated Property
η	0.0001753	Pa×s	558.09	Joback Calculated Property
η	0.0001187	Pa×s	613.88	Joback Calculated Property
η	0.0000858	Pa×s	669.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butyric acid, tetradecyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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