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).
• 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
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
I	[1458.00; 1458.00]
I	1458.00		NIST
I	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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[246.57; 300.32]	J/mol×K	[469.08; 664.81]
Cp,gas	246.57	J/mol×K	469.08	Joback Calculated Property
Cp,gas	256.71	J/mol×K	501.70	Joback Calculated Property
Cp,gas	266.37	J/mol×K	534.32	Joback Calculated Property
Cp,gas	275.56	J/mol×K	566.95	Joback Calculated Property
Cp,gas	284.28	J/mol×K	599.57	Joback Calculated Property
Cp,gas	292.53	J/mol×K	632.19	Joback Calculated Property
Cp,gas	300.32	J/mol×K	664.81	Joback Calculated Property
η	[0.0002614; 0.0110547]	Pa×s	[229.55; 469.08]
η	0.0110547	Pa×s	229.55	Joback Calculated Property
η	0.0037300	Pa×s	269.47	Joback Calculated Property
η	0.0016659	Pa×s	309.39	Joback Calculated Property
η	0.0008945	Pa×s	349.31	Joback Calculated Property
η	0.0005457	Pa×s	389.24	Joback Calculated Property
η	0.0003649	Pa×s	429.16	Joback Calculated Property
η	0.0002614	Pa×s	469.08	Joback Calculated Property
ΔvapH	51.40	kJ/mol	378.50	NIST

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

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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