Chemical Properties of Trichloroacetic acid 2-methylpropyl ester (CAS 33560-15-5)

InChI

InChI=1S/C6H9Cl3O2/c1-4(2)3-11-5(10)6(7,8)9/h4H,3H2,1-2H3

InChI Key

LRASRNYGUIRRSW-UHFFFAOYSA-N

Formula

C6H9Cl3O2

SMILES

CC(C)COC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

219.49

CAS

33560-15-5

Other Names

• Isobutyl trichloroacetate
• Acetic acid, trichloro-, isobutyl ester
• Acetic acid, trichloro-, 2-methylpropyl ester
• Trichloroacetic acid isobutyl ester

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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	0.3854		Relay (1.0) Calculated Property
ΔcH°liquid	[-3160.80; -3154.00]	kJ/mol
ΔcH°liquid	-3160.80 ± 8.40	kJ/mol	NIST
ΔcH°liquid	-3154.00	kJ/mol	NIST
ΔfH°gas	-500.80 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-554.00 ± 8.40	kJ/mol	NIST
ΔfusH°	17.32	kJ/mol	Joback Calculated Property
ΔvapH°	53.10 ± 4.20	kJ/mol	NIST
IE	10.58	eV	Relay (1.0) Calculated Property
log10WS	-3.00		Relay (1.0) Calculated Property
logPoct/wat	2.556		Crippen Calculated Property
McVol	139.560	ml/mol	McGowan Calculated Property
Pc	2850.52	kPa	Joback Calculated Property
Inp	[1103.80; 1106.00]
Inp	1103.80		NIST
Inp	1106.00		NIST
Inp	1106.00		NIST
Inp	1103.80		NIST
Inp	1106.00		NIST
I	[1425.00; 1425.00]
I	1425.00		NIST
I	1425.00		NIST
I	1425.00		NIST
Tboil	464.18	K	Relay (1.0) Calculated Property
Tc	656.59	K	Relay (1.0) Calculated Property
Tfus	250.29	K	Relay (1.0) Calculated Property
Vc	0.506	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	[273.69; 324.93]	J/mol×K	[503.72; 713.37]
Cp,gas	273.69	J/mol×K	503.72	Joback Calculated Property
Cp,gas	283.85	J/mol×K	538.66	Joback Calculated Property
Cp,gas	293.33	J/mol×K	573.60	Joback Calculated Property
Cp,gas	302.15	J/mol×K	608.54	Joback Calculated Property
Cp,gas	310.34	J/mol×K	643.48	Joback Calculated Property
Cp,gas	317.93	J/mol×K	678.43	Joback Calculated Property
Cp,gas	324.93	J/mol×K	713.37	Joback Calculated Property
η	[0.0002543; 0.0072183]	Pa×s	[276.89; 503.72]
η	0.0072183	Pa×s	276.89	Joback Calculated Property
η	0.0029564	Pa×s	314.70	Joback Calculated Property
η	0.0014664	Pa×s	352.50	Joback Calculated Property
η	0.0008331	Pa×s	390.31	Joback Calculated Property
η	0.0005231	Pa×s	428.11	Joback Calculated Property
η	0.0003542	Pa×s	465.91	Joback Calculated Property
η	0.0002543	Pa×s	503.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trichloroacetic acid 2-methylpropyl ester.

Sources

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

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