Chemical Properties of Dichloroacetic acid, 2-butyl ester (CAS 62223-12-5)

InChI

InChI=1S/C6H10Cl2O2/c1-3-4(2)10-6(9)5(7)8/h4-5H,3H2,1-2H3

InChI Key

IQYVZHJFEAIITM-UHFFFAOYSA-N

Formula

C6H10Cl2O2

SMILES

CCC(C)OC(=O)C(Cl)Cl

Molecular Weight¹

185.05

CAS

62223-12-5

Other Names

• Acetic acid, dichloro, 1-methylpropyl ester

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.28; 354.60]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.52610e+01
Coefficient B			5.44440e-01
Coefficient C			-2.55200e-04
Coefficient D			2.01000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.28	J/mol×K	273.00	Calculated Property
Cp,gas	206.82	J/mol×K	353.78	Calculated Property
Cp,gas	235.31	J/mol×K	434.56	Calculated Property
Cp,gas	260.81	J/mol×K	515.33	Calculated Property
Cp,gas	283.38	J/mol×K	596.11	Calculated Property
Cp,gas	303.09	J/mol×K	676.89	Calculated Property
Cp,gas	320.01	J/mol×K	757.67	Calculated Property
Cp,gas	334.19	J/mol×K	838.44	Calculated Property
Cp,gas	345.70	J/mol×K	919.22	Calculated Property
Cp,gas	354.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0110547; 0.0002689]	Pa×s	[229.55; 465.37]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.18384e+01
Coefficient B			1.68340e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			229.55
Temperature range, max.			465.37
η	0.0110547	Pa×s	229.55	Calculated Property
η	0.0052150	Pa×s	255.75	Calculated Property
η	0.0028288	Pa×s	281.95	Calculated Property
η	0.0017027	Pa×s	308.16	Calculated Property
η	0.0011097	Pa×s	334.36	Calculated Property
η	0.0007697	Pa×s	360.56	Calculated Property
η	0.0005610	Pa×s	386.76	Calculated Property
η	0.0004256	Pa×s	412.96	Calculated Property
η	0.0003337	Pa×s	439.17	Calculated Property
η	0.0002689	Pa×s	465.37	Calculated Property

Similar Compounds

Find more compounds similar to Dichloroacetic acid, 2-butyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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