Chemical Properties of Trichloroaetic acid isopropyl ester (CAS 3974-99-0)

InChI

InChI=1S/C5H7Cl3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3

InChI Key

JYXIYFNAIFVCAN-UHFFFAOYSA-N

Formula

C5H7Cl3O2

SMILES

CC(C)OC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

205.47

CAS

3974-99-0

Other Names

• Acetic acid, trichloro-, 1-methylethyl ester
• Acetic acid, trichloro-, isopropyl ester
• Isopropyl trichloroacetate
• 1-Methylethyl trichloroacetate
• Trichloroacetic acid, isopropyl ester

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	[-2500.90; -2492.00]	kJ/mol
ΔcH°liquid	-2500.90 ± 4.20	kJ/mol	NIST
ΔcH°liquid	-2492.00	kJ/mol	NIST
ΔfH°gas	-484.50 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-536.40 ± 8.40	kJ/mol	NIST
ΔfusH°	14.73	kJ/mol	Joback Calculated Property
ΔvapH°	51.90 ± 4.20	kJ/mol	NIST
IE	10.55	eV	Relay (1.0) Calculated Property
log10WS	-2.50		Relay (1.0) Calculated Property
logPoct/wat	2.308		Crippen Calculated Property
McVol	125.470	ml/mol	McGowan Calculated Property
Pc	3166.83	kPa	Joback Calculated Property
Inp	[995.00; 995.90]
Inp	995.90		NIST
Inp	995.00		NIST
Inp	995.00		NIST
Inp	995.00		NIST
I	[1312.00; 1312.00]
I	1312.00		NIST
I	1312.00		NIST
I	1312.00		NIST
Tboil	429.83	K	Relay (1.0) Calculated Property
Tc	633.87	K	Relay (1.0) Calculated Property
Tfus	256.73	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[233.14; 278.26]	J/mol×K	[480.84; 693.67]
Cp,gas	233.14	J/mol×K	480.84	Joback Calculated Property
Cp,gas	242.16	J/mol×K	516.31	Joback Calculated Property
Cp,gas	250.55	J/mol×K	551.78	Joback Calculated Property
Cp,gas	258.33	J/mol×K	587.25	Joback Calculated Property
Cp,gas	265.52	J/mol×K	622.73	Joback Calculated Property
Cp,gas	272.16	J/mol×K	658.20	Joback Calculated Property
Cp,gas	278.26	J/mol×K	693.67	Joback Calculated Property
η	[0.0002900; 0.0079276]	Pa×s	[265.62; 480.84]
η	0.0079276	Pa×s	265.62	Joback Calculated Property
η	0.0032903	Pa×s	301.49	Joback Calculated Property
η	0.0016464	Pa×s	337.36	Joback Calculated Property
η	0.0009411	Pa×s	373.23	Joback Calculated Property
η	0.0005934	Pa×s	409.10	Joback Calculated Property
η	0.0004030	Pa×s	444.97	Joback Calculated Property
η	0.0002900	Pa×s	480.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trichloroaetic acid isopropyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.