Chemical Properties of 2- Chloropropionic acid, octadecyl ester (CAS 88104-31-8)

InChI

InChI=1S/C21H41ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h20H,3-19H2,1-2H3

InChI Key

YQCZLISEEYFBDQ-UHFFFAOYSA-N

Formula

C21H41ClO2

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(C)Cl

Molecular Weight¹

361.00

CAS

88104-31-8

Other Names

• Propanoic acid, 2-chloro, octadecyl 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.
• 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	1.0023		Relay (1.0) Calculated Property
ΔfH°gas	-838.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.19	kJ/mol	Joback Calculated Property
ΔvapH°	109.21	kJ/mol	Relay (1.0) Calculated Property
IE	10.14	eV	Relay (1.0) Calculated Property
log10WS	-7.58		Relay (1.0) Calculated Property
logPoct/wat	7.418		Crippen Calculated Property
McVol	326.430	ml/mol	McGowan Calculated Property
Pc	942.10	kPa	Joback Calculated Property
Inp	[2427.00; 2460.50]
Inp	2427.00		NIST
Inp	2427.00		NIST
Inp	2431.00		NIST
Inp	2439.00		NIST
Inp	2440.00		NIST
Inp	2460.50		NIST
Inp	2460.50		NIST
I	[2824.00; 2852.00]
I	2824.00		NIST
I	2842.00		NIST
I	2852.00		NIST
I	2824.00		NIST
Tboil	601.25	K	Relay (1.0) Calculated Property
Tc	803.62	K	Relay (1.0) Calculated Property
Tfus	308.85	K	Relay (1.0) Calculated Property
Vc	1.265	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	[996.36; 1098.33]	J/mol×K	[775.29; 953.10]
Cp,gas	996.36	J/mol×K	775.29	Joback Calculated Property
Cp,gas	1015.84	J/mol×K	804.92	Joback Calculated Property
Cp,gas	1034.29	J/mol×K	834.56	Joback Calculated Property
Cp,gas	1051.73	J/mol×K	864.19	Joback Calculated Property
Cp,gas	1068.20	J/mol×K	893.83	Joback Calculated Property
Cp,gas	1083.72	J/mol×K	923.46	Joback Calculated Property
Cp,gas	1098.33	J/mol×K	953.10	Joback Calculated Property
η	[0.0000452; 0.0020224]	Pa×s	[383.68; 775.29]
η	0.0020224	Pa×s	383.68	Joback Calculated Property
η	0.0006774	Pa×s	448.95	Joback Calculated Property
η	0.0002995	Pa×s	514.22	Joback Calculated Property
η	0.0001591	Pa×s	579.49	Joback Calculated Property
η	0.0000961	Pa×s	644.75	Joback Calculated Property
η	0.0000637	Pa×s	710.02	Joback Calculated Property
η	0.0000452	Pa×s	775.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2- Chloropropionic acid, octadecyl 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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