Chemical Properties of Trichloroacetic acid, hexadecyl ester

InChI

InChI=1S/C18H33Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17(22)18(19,20)21/h2-16H2,1H3

InChI Key

CCFJXGUHYQBXDT-UHFFFAOYSA-N

Formula

C18H33Cl3O2

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

387.82

Other Names

• Trichloroacetic acid, palmityl ester
• Acetic acid, trichloro-, hexadecyl ester
• Hexadecyl trichloroacetate

• 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	0.8901		Relay (1.0) Calculated Property
ΔfH°gas	-750.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.92	kJ/mol	Joback Calculated Property
ΔvapH°	102.77	kJ/mol	Relay (1.0) Calculated Property
IE	10.30	eV	Relay (1.0) Calculated Property
log10WS	-7.88		Relay (1.0) Calculated Property
logPoct/wat	7.381		Crippen Calculated Property
McVol	308.640	ml/mol	McGowan Calculated Property
Pc	1087.06	kPa	Joback Calculated Property
Inp	[2364.90; 2381.00]
Inp	2364.90		NIST
Inp	2371.00		NIST
Inp	2381.00		NIST
Inp	2381.00		NIST
Inp	2364.90		NIST
I	[2788.00; 2788.00]
I	2788.00		NIST
I	2788.00		NIST
Tboil	601.80	K	Relay (1.0) Calculated Property
Tc	808.29	K	Relay (1.0) Calculated Property
Tfus	293.00	K	Relay (1.0) Calculated Property
Vc	1.176	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	[884.21; 969.53]	J/mol×K	[778.72; 964.86]
Cp,gas	884.21	J/mol×K	778.72	Joback Calculated Property
Cp,gas	900.69	J/mol×K	809.74	Joback Calculated Property
Cp,gas	916.20	J/mol×K	840.77	Joback Calculated Property
Cp,gas	930.80	J/mol×K	871.79	Joback Calculated Property
Cp,gas	944.52	J/mol×K	902.81	Joback Calculated Property
Cp,gas	957.42	J/mol×K	933.83	Joback Calculated Property
Cp,gas	969.53	J/mol×K	964.86	Joback Calculated Property
η	[0.0000453; 0.0012649]	Pa×s	[427.13; 778.72]
η	0.0012649	Pa×s	427.13	Joback Calculated Property
η	0.0005197	Pa×s	485.73	Joback Calculated Property
η	0.0002586	Pa×s	544.33	Joback Calculated Property
η	0.0001474	Pa×s	602.92	Joback Calculated Property
η	0.0000928	Pa×s	661.52	Joback Calculated Property
η	0.0000630	Pa×s	720.12	Joback Calculated Property
η	0.0000453	Pa×s	778.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trichloroacetic acid, hexadecyl ester.

Sources

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

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