Chemical Properties of 3-Chloropropionic acid, hexadecyl ester (CAS 53312-70-2)

InChI

InChI=1S/C19H37ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19(21)16-17-20/h2-18H2,1H3

InChI Key

HKMCSNOMIKTPRU-UHFFFAOYSA-N

Formula

C19H37ClO2

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCl

Molecular Weight¹

332.95

CAS

53312-70-2

Other Names

• Propanoic acid, 3-chloro, hexadecyl ester
• Hexadecyl 3-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	0.9777		Relay (1.0) Calculated Property
ΔfH°gas	-781.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.53	kJ/mol	Joback Calculated Property
ΔvapH°	105.28	kJ/mol	Relay (1.0) Calculated Property
IE	9.94	eV	Relay (1.0) Calculated Property
log10WS	-6.90		Relay (1.0) Calculated Property
logPoct/wat	6.640		Crippen Calculated Property
McVol	298.250	ml/mol	McGowan Calculated Property
Pc	1058.26	kPa	Joback Calculated Property
Inp	[2298.00; 2312.00]
Inp	2305.00		NIST
Inp	2302.00		NIST
Inp	2298.00		NIST
Inp	2312.00		NIST
Inp	2311.00		NIST
Inp	2306.00		NIST
Inp	2305.00		NIST
Inp	2306.00		NIST
I	[2786.00; 2814.00]
I	2786.00		NIST
I	2804.00		NIST
I	2814.00		NIST
I	2786.00		NIST
Tboil	603.58	K	Relay (1.0) Calculated Property
Tc	799.74	K	Relay (1.0) Calculated Property
Tfus	297.00	K	Relay (1.0) Calculated Property
Vc	1.151	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	[875.60; 973.54]	J/mol×K	[729.97; 902.34]
Cp,gas	875.60	J/mol×K	729.97	Joback Calculated Property
Cp,gas	894.14	J/mol×K	758.70	Joback Calculated Property
Cp,gas	911.76	J/mol×K	787.43	Joback Calculated Property
Cp,gas	928.49	J/mol×K	816.16	Joback Calculated Property
Cp,gas	944.34	J/mol×K	844.88	Joback Calculated Property
Cp,gas	959.35	J/mol×K	873.61	Joback Calculated Property
Cp,gas	973.54	J/mol×K	902.34	Joback Calculated Property
η	[0.0000656; 0.0020238]	Pa×s	[376.14; 729.97]
η	0.0020238	Pa×s	376.14	Joback Calculated Property
η	0.0007760	Pa×s	435.11	Joback Calculated Property
η	0.0003740	Pa×s	494.08	Joback Calculated Property
η	0.0002106	Pa×s	553.06	Joback Calculated Property
η	0.0001325	Pa×s	612.03	Joback Calculated Property
η	0.0000904	Pa×s	671.00	Joback Calculated Property
η	0.0000656	Pa×s	729.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-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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