Chemical Properties of 2- Chloropropionic acid, hexadecyl ester (CAS 86711-81-1)

InChI

InChI=1S/C19H37ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(21)18(2)20/h18H,3-17H2,1-2H3

InChI Key

UHVQFSUSOVXCEO-UHFFFAOYSA-N

Formula

C19H37ClO2

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C)Cl

Molecular Weight¹

332.95

CAS

86711-81-1

Other Names

• Propanoic acid, 2-chloro, hexadecyl ester
• Hexadecyl 2-chloropropanoate

• 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	0.9321		Relay (1.0) Calculated Property
ΔfH°gas	-797.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.01	kJ/mol	Joback Calculated Property
ΔvapH°	100.63	kJ/mol	Relay (1.0) Calculated Property
IE	10.09	eV	Relay (1.0) Calculated Property
log10WS	-6.96		Relay (1.0) Calculated Property
logPoct/wat	6.638		Crippen Calculated Property
McVol	298.250	ml/mol	McGowan Calculated Property
Pc	1063.79	kPa	Joback Calculated Property
Inp	[2223.00; 2243.30]
Inp	2223.00		NIST
Inp	2231.00		NIST
Inp	2233.00		NIST
Inp	2239.00		NIST
Inp	2237.00		NIST
Inp	2234.00		NIST
Inp	2243.30		NIST
I	[2612.00; 2650.00]
I	2612.00		NIST
I	2612.00		NIST
I	2627.00		NIST
I	2640.00		NIST
I	2650.00		NIST
Tboil	587.64	K	Relay (1.0) Calculated Property
Tc	788.56	K	Relay (1.0) Calculated Property
Tfus	301.40	K	Relay (1.0) Calculated Property
Vc	1.153	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	[876.05; 974.69]	J/mol×K	[729.53; 903.30]
Cp,gas	876.05	J/mol×K	729.53	Joback Calculated Property
Cp,gas	894.76	J/mol×K	758.49	Joback Calculated Property
Cp,gas	912.53	J/mol×K	787.45	Joback Calculated Property
Cp,gas	929.38	J/mol×K	816.41	Joback Calculated Property
Cp,gas	945.34	J/mol×K	845.38	Joback Calculated Property
Cp,gas	960.44	J/mol×K	874.34	Joback Calculated Property
Cp,gas	974.69	J/mol×K	903.30	Joback Calculated Property
η	[0.0000606; 0.0026366]	Pa×s	[361.14; 729.53]
η	0.0026366	Pa×s	361.14	Joback Calculated Property
η	0.0008903	Pa×s	422.54	Joback Calculated Property
η	0.0003960	Pa×s	483.94	Joback Calculated Property
η	0.0002114	Pa×s	545.34	Joback Calculated Property
η	0.0001281	Pa×s	606.73	Joback Calculated Property
η	0.0000851	Pa×s	668.13	Joback Calculated Property
η	0.0000606	Pa×s	729.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2- Chloropropionic acid, hexadecyl ester.

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.
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