Chemical Properties of Trichloroacetic acid butyl ester (CAS 3657-07-6)

InChI

InChI=1S/C6H9Cl3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3

InChI Key

SECVZLDDYUWJAC-UHFFFAOYSA-N

Formula

C6H9Cl3O2

SMILES

CCCCOC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

219.49

CAS

3657-07-6

Other Names

• Butyl trichloroacetate
• Acetic acid, trichloro-, butyl ester
• n-Butyl 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	[-3168.20; -3161.00]	kJ/mol
ΔcH°liquid	-3168.20 ± 4.20	kJ/mol	NIST
ΔcH°liquid	-3161.00	kJ/mol	NIST
ΔfG°	-267.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-492.90 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-546.40 ± 8.40	kJ/mol	NIST
ΔfusH°	19.26	kJ/mol	Joback Calculated Property
ΔvapH°	53.60 ± 4.20	kJ/mol	NIST
log10WS	-2.76		Crippen Calculated Property
logPoct/wat	2.700		Crippen Calculated Property
McVol	139.560	ml/mol	McGowan Calculated Property
Pc	2953.69	kPa	Joback Calculated Property
Inp	[1117.00; 1178.00]
Inp	1127.00		NIST
Inp	1117.00		NIST
Inp	1148.00		NIST
Inp	1156.00		NIST
Inp	1153.00		NIST
Inp	1161.00		NIST
Inp	1173.00		NIST
Inp	1144.50		NIST
Inp	1178.00		NIST
Inp	1142.00		NIST
I	[1542.00; 1587.00]
I	1542.00		NIST
I	1543.00		NIST
I	1550.00		NIST
I	1554.00		NIST
I	Outlier 1587.00		NIST
I	1542.00		NIST
Tboil	522.03	K	Joback Calculated Property
Tc	729.87	K	Joback Calculated Property
Tfus	321.72	K	Joback Calculated Property
Vc	0.531	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[275.69; 324.26]	J/mol×K	[522.03; 729.87]
T(K) Ideal gas heat capacity (J/mol×K) 280 290 300 310 320 550 600 650 700
Cp,gas	275.69	J/mol×K	522.03	Joback Calculated Property
Cp,gas	285.19	J/mol×K	556.67	Joback Calculated Property
Cp,gas	294.09	J/mol×K	591.31	Joback Calculated Property
Cp,gas	302.43	J/mol×K	625.95	Joback Calculated Property
Cp,gas	310.22	J/mol×K	660.59	Joback Calculated Property
Cp,gas	317.49	J/mol×K	695.23	Joback Calculated Property
Cp,gas	324.26	J/mol×K	729.87	Joback Calculated Property
η	[0.0002830; 0.0030680]	Pa×s	[321.72; 522.03]
T(K) Dynamic viscosity (Pa×s) 5.00e-4 1.00e-3 1.50e-3 2.00e-3 2.50e-3 3.00e-3 350 400 450 500
η	0.0030680	Pa×s	321.72	Joback Calculated Property
η	0.0017110	Pa×s	355.11	Joback Calculated Property
η	0.0010550	Pa×s	388.49	Joback Calculated Property
η	0.0007022	Pa×s	421.88	Joback Calculated Property
η	0.0004962	Pa×s	455.26	Joback Calculated Property
η	0.0003676	Pa×s	488.64	Joback Calculated Property
η	0.0002830	Pa×s	522.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trichloroacetic acid butyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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