Chemical Properties of Hexadecyl 3-chlorobutanoate

InChI

InChI=1S/C20H39ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(22)18-19(2)21/h19H,3-18H2,1-2H3

InChI Key

UGGCAGSELNTZDI-UHFFFAOYSA-N

Formula

C20H39ClO2

SMILES

CCCCCCCCCCCCCCCCOC(=O)CC(C)Cl

Molecular Weight¹

346.98

Other Names

• Butanoic acid, 3-chloro, hexadecyl ester

• 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	0.9751		Relay (1.0) Calculated Property
ΔfH°gas	-814.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.60	kJ/mol	Joback Calculated Property
ΔvapH°	103.48	kJ/mol	Relay (1.0) Calculated Property
IE	10.00	eV	Relay (1.0) Calculated Property
log10WS	-7.24		Relay (1.0) Calculated Property
logPoct/wat	7.028		Crippen Calculated Property
McVol	312.340	ml/mol	McGowan Calculated Property
Pc	1000.18	kPa	Joback Calculated Property
Inp	[2333.00; 2342.00]
Inp	2333.00		NIST
Inp	2338.00		NIST
Inp	2342.00		NIST
Inp	2333.00		NIST
Tboil	598.06	K	Relay (1.0) Calculated Property
Tc	799.93	K	Relay (1.0) Calculated Property
Tfus	303.22	K	Relay (1.0) Calculated Property
Vc	1.200	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	[935.75; 1036.05]	J/mol×K	[752.41; 927.88]
Cp,gas	935.75	J/mol×K	752.41	Joback Calculated Property
Cp,gas	954.84	J/mol×K	781.65	Joback Calculated Property
Cp,gas	972.94	J/mol×K	810.90	Joback Calculated Property
Cp,gas	990.09	J/mol×K	840.14	Joback Calculated Property
Cp,gas	1006.30	J/mol×K	869.39	Joback Calculated Property
Cp,gas	1021.61	J/mol×K	898.63	Joback Calculated Property
Cp,gas	1036.05	J/mol×K	927.88	Joback Calculated Property
η	[0.0000524; 0.0023129]	Pa×s	[372.41; 752.41]
η	0.0023129	Pa×s	372.41	Joback Calculated Property
η	0.0007777	Pa×s	435.74	Joback Calculated Property
η	0.0003449	Pa×s	499.08	Joback Calculated Property
η	0.0001836	Pa×s	562.41	Joback Calculated Property
η	0.0001111	Pa×s	625.74	Joback Calculated Property
η	0.0000737	Pa×s	689.08	Joback Calculated Property
η	0.0000524	Pa×s	752.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexadecyl 3-chlorobutanoate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.