Chemical Properties of Hexadecyl 4-chlorobutanoate

InChI

InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h2-19H2,1H3

InChI Key

AIPUZHUOTILFRS-UHFFFAOYSA-N

Formula

C20H39ClO2

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCl

Molecular Weight¹

346.98

Other Names

• Butanoic acid, 4-chloro, hexadecyl ester
• hexadecyl 4-chlorobutyrate

• 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.
• 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	1.0118		Relay (1.0) Calculated Property
ΔfH°gas	-804.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.12	kJ/mol	Joback Calculated Property
ΔvapH°	107.32	kJ/mol	Relay (1.0) Calculated Property
IE	10.00	eV	Relay (1.0) Calculated Property
log10WS	-7.07		Relay (1.0) Calculated Property
logPoct/wat	7.030		Crippen Calculated Property
McVol	312.340	ml/mol	McGowan Calculated Property
Pc	995.13	kPa	Joback Calculated Property
Inp	[2406.00; 2417.00]
Inp	2406.00		NIST
Inp	2412.00		NIST
Inp	2417.00		NIST
Inp	2406.00		NIST
Tboil	608.73	K	Relay (1.0) Calculated Property
Tc	806.44	K	Relay (1.0) Calculated Property
Tfus	293.15	K	Relay (1.0) Calculated Property
Vc	1.206	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	[935.30; 1035.06]	J/mol×K	[752.85; 927.20]
Cp,gas	935.30	J/mol×K	752.85	Joback Calculated Property
Cp,gas	954.25	J/mol×K	781.91	Joback Calculated Property
Cp,gas	972.23	J/mol×K	810.97	Joback Calculated Property
Cp,gas	989.28	J/mol×K	840.02	Joback Calculated Property
Cp,gas	1005.42	J/mol×K	869.08	Joback Calculated Property
Cp,gas	1020.67	J/mol×K	898.14	Joback Calculated Property
Cp,gas	1035.06	J/mol×K	927.20	Joback Calculated Property
η	[0.0000569; 0.0017942]	Pa×s	[387.41; 752.85]
η	0.0017942	Pa×s	387.41	Joback Calculated Property
η	0.0006829	Pa×s	448.32	Joback Calculated Property
η	0.0003275	Pa×s	509.22	Joback Calculated Property
η	0.0001837	Pa×s	570.13	Joback Calculated Property
η	0.0001153	Pa×s	631.04	Joback Calculated Property
η	0.0000785	Pa×s	691.94	Joback Calculated Property
η	0.0000569	Pa×s	752.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexadecyl 4-chlorobutanoate.

Sources

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

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