Chemical Properties of Trichloroacetic acid 3-methylbutyl ester (CAS 57392-55-9)

InChI

InChI=1S/C7H11Cl3O2/c1-5(2)3-4-12-6(11)7(8,9)10/h5H,3-4H2,1-2H3

InChI Key

HBNLTLLITHPMDZ-UHFFFAOYSA-N

Formula

C7H11Cl3O2

SMILES

CC(C)CCOC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

233.52

CAS

57392-55-9

Other Names

• Acetic acid, trichloro-, 3-methylbutyl ester
• 3-Methylbutyl trichloroacetate
• Isopentyl trichloroacetate

• 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).
• 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	[-3811.70; -3805.00]	kJ/mol
ΔcH°liquid	-3811.70 ± 4.20	kJ/mol	NIST
ΔcH°liquid	-3805.00	kJ/mol	NIST
ΔfH°gas	-523.40 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-581.20 ± 8.40	kJ/mol	NIST
ΔfusH°	19.91	kJ/mol	Joback Calculated Property
ΔvapH°	57.70 ± 4.20	kJ/mol	NIST
log10WS	-3.50		Relay (1.0) Calculated Property
logPoct/wat	2.946		Crippen Calculated Property
McVol	153.650	ml/mol	McGowan Calculated Property
Pc	2579.34	kPa	Joback Calculated Property
Inp	[1203.30; 1208.00]
Inp	1203.30		NIST
Inp	1208.00		NIST
Inp	1208.00		NIST
Inp	1208.00		NIST
I	[1532.00; 1532.00]
I	1532.00		NIST
I	1532.00		NIST
I	1532.00		NIST
Tboil	477.72	K	Relay (1.0) Calculated Property
Tc	674.14	K	Relay (1.0) Calculated Property
Tfus	235.70	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[316.20; 372.82]	J/mol×K	[526.60; 733.08]
Cp,gas	316.20	J/mol×K	526.60	Joback Calculated Property
Cp,gas	327.36	J/mol×K	561.01	Joback Calculated Property
Cp,gas	337.80	J/mol×K	595.43	Joback Calculated Property
Cp,gas	347.54	J/mol×K	629.84	Joback Calculated Property
Cp,gas	356.60	J/mol×K	664.26	Joback Calculated Property
Cp,gas	365.02	J/mol×K	698.67	Joback Calculated Property
Cp,gas	372.82	J/mol×K	733.08	Joback Calculated Property
η	[0.0002220; 0.0065255]	Pa×s	[288.16; 526.60]
η	0.0065255	Pa×s	288.16	Joback Calculated Property
η	0.0026400	Pa×s	327.90	Joback Calculated Property
η	0.0012989	Pa×s	367.64	Joback Calculated Property
η	0.0007339	Pa×s	407.38	Joback Calculated Property
η	0.0004589	Pa×s	447.12	Joback Calculated Property
η	0.0003099	Pa×s	486.86	Joback Calculated Property
η	0.0002220	Pa×s	526.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trichloroacetic acid 3-methylbutyl 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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