Chemical Properties of Dichloroacetic acid butyl ester (CAS 29003-73-4)

InChI

InChI=1S/C6H10Cl2O2/c1-2-3-4-10-6(9)5(7)8/h5H,2-4H2,1H3

InChI Key

MASXONVJEAXEIV-UHFFFAOYSA-N

Formula

C6H10Cl2O2

SMILES

CCCCOC(=O)C(Cl)Cl

Molecular Weight¹

185.05

CAS

29003-73-4

Other Names

• Acetic acid, dichloro-, butyl ester
• Butyl dichloroacetate
• 1-Butanol, dichloroacetate
• n-Butyl dichloroacetate

• 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	[-3283.30; -3279.00]	kJ/mol
ΔcH°liquid	-3283.30 ± 4.20	kJ/mol	NIST
ΔcH°liquid	-3279.00	kJ/mol	NIST
ΔfG°	-260.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-497.90 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-550.20 ± 8.40	kJ/mol	NIST
ΔfusH°	18.95	kJ/mol	Joback Calculated Property
ΔvapH°	52.30 ± 4.20	kJ/mol	NIST
log10WS	-2.11		Crippen Calculated Property
logPoct/wat	2.133		Crippen Calculated Property
McVol	127.320	ml/mol	McGowan Calculated Property
Pc	3038.96	kPa	Joback Calculated Property
Inp	[1061.00; 1088.00]
Inp	1061.00		NIST
Inp	1061.00		NIST
Inp	1072.00		NIST
Inp	1070.00		NIST
Inp	1081.00		NIST
Inp	1072.00		NIST
Inp	Outlier 1088.00		NIST
Inp	1069.80		NIST
Inp	1061.00		NIST
Inp	1072.00		NIST
I	[1542.00; 1575.00]
I	1542.00		NIST
I	1562.00		NIST
I	1554.00		NIST
I	1559.00		NIST
I	1575.00		NIST
I	1542.00		NIST
Tboil	487.39	K	Joback Calculated Property
Tc	681.93	K	Joback Calculated Property
Tfus	274.38	K	Joback Calculated Property
Vc	0.487	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[249.20; 300.33]	J/mol×K	[487.39; 681.93]
Cp,gas	249.20	J/mol×K	487.39	Joback Calculated Property
Cp,gas	258.74	J/mol×K	519.81	Joback Calculated Property
Cp,gas	267.87	J/mol×K	552.24	Joback Calculated Property
Cp,gas	276.59	J/mol×K	584.66	Joback Calculated Property
Cp,gas	284.91	J/mol×K	617.08	Joback Calculated Property
Cp,gas	292.82	J/mol×K	649.50	Joback Calculated Property
Cp,gas	300.33	J/mol×K	681.93	Joback Calculated Property
η	[0.0002910; 0.0038678]	Pa×s	[274.38; 487.39]
η	0.0038678	Pa×s	274.38	Joback Calculated Property
η	0.0019631	Pa×s	309.88	Joback Calculated Property
η	0.0011455	Pa×s	345.38	Joback Calculated Property
η	0.0007390	Pa×s	380.88	Joback Calculated Property
η	0.0005137	Pa×s	416.39	Joback Calculated Property
η	0.0003781	Pa×s	451.89	Joback Calculated Property
η	0.0002910	Pa×s	487.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dichloroacetic acid butyl ester.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.