Chemical Properties of Dichloroacetic acid 2-methylpropyl ester (CAS 37079-08-6)

InChI

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

InChI Key

XLKJPQKUATYFQJ-UHFFFAOYSA-N

Formula

C6H10Cl2O2

SMILES

CC(C)COC(=O)C(Cl)Cl

Molecular Weight¹

185.05

CAS

37079-08-6

Other Names

• Acetic acid, dichloro, 2-methylpropyl ester
• Acetic acid, dichloro, isobutyl ester
• Isobutyl dichloroacetate

• ω : Acentric Factor.
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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
ω	0.4441		Relay (1.0) Calculated Property
ΔcH°liquid	[-3278.70; -3274.00]	kJ/mol
ΔcH°liquid	-3278.70 ± 4.20	kJ/mol	NIST
ΔcH°liquid	-3274.00	kJ/mol	NIST
ΔfH°gas	-501.70 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-554.00 ± 8.40	kJ/mol	NIST
ΔfusH°	17.01	kJ/mol	Joback Calculated Property
ΔvapH°	52.30 ± 4.20	kJ/mol	NIST
IE	10.61	eV	Relay (1.0) Calculated Property
log10WS	-2.04		Relay (1.0) Calculated Property
logPoct/wat	1.989		Crippen Calculated Property
McVol	127.320	ml/mol	McGowan Calculated Property
Pc	2931.34	kPa	Joback Calculated Property
Inp	[1028.80; 1030.00]
Inp	1028.80		NIST
Inp	1030.00		NIST
Inp	1030.00		NIST
Inp	1028.80		NIST
Ip	[1458.00; 1458.00]
Ip	1458.00		NIST
Ip	1458.00		NIST
Tboil	453.05	K	Relay (1.0) Calculated Property
Tc	649.87	K	Relay (1.0) Calculated Property
Tfus	239.13	K	Relay (1.0) Calculated Property
Vc	0.465	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
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

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.33]	kPa	[301.80; 456.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.60914e+01
Coefficient B			-4.83345e+03
Coefficient C			-3.47120e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			301.80
Temperature range, max.			456.00
Pvap	0.13	kPa	301.80	Calculated Property
Pvap	0.40	kPa	318.93	Calculated Property
Pvap	1.05	kPa	336.07	Calculated Property
Pvap	2.50	kPa	353.20	Calculated Property
Pvap	5.42	kPa	370.33	Calculated Property
Pvap	10.91	kPa	387.47	Calculated Property
Pvap	20.57	kPa	404.60	Calculated Property
Pvap	36.69	kPa	421.73	Calculated Property
Pvap	62.30	kPa	438.87	Calculated Property
Pvap	101.33	kPa	456.00	Calculated Property

Similar Compounds

Find more compounds similar to Dichloroacetic acid 2-methylpropyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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