Chemical Properties of Dichloroacetic acid 3-methylbutyl ester (CAS 37587-83-0)

InChI

InChI=1S/C7H12Cl2O2/c1-5(2)3-4-11-7(10)6(8)9/h5-6H,3-4H2,1-2H3

InChI Key

UQQSGXRKRFDREY-UHFFFAOYSA-N

Formula

C7H12Cl2O2

SMILES

CC(C)CCOC(=O)C(Cl)Cl

Molecular Weight¹

199.07

CAS

37587-83-0

Other Names

• Acetic acid, dichloro, 3-methylbutyl ester
• Isopentyl 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	[-3941.70; -3932.00]	kJ/mol
ΔcH°liquid	-3941.70 ± 8.40	kJ/mol	NIST
ΔcH°liquid	-3932.00	kJ/mol	NIST
ΔfG°	-254.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-519.70 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-575.30 ± 8.40	kJ/mol	NIST
ΔfusH°	18.02	kJ/mol	Joback Calculated Property
ΔvapH°	55.60 ± 4.20	kJ/mol	NIST
log10WS	-2.29		Crippen Calculated Property
logPoct/wat	2.379		Crippen Calculated Property
McVol	141.410	ml/mol	McGowan Calculated Property
Pc	2764.26	kPa	Joback Calculated Property
Inp	[1129.60; 1133.00]
Inp	1129.60		NIST
Inp	1133.00		NIST
Inp	1133.00		NIST
Inp	1133.00		NIST
I	[1567.00; 1567.00]
I	1567.00		NIST
I	1567.00		NIST
Tboil	509.83	K	Joback Calculated Property
Tc	706.13	K	Joback Calculated Property
Tfus	270.65	K	Joback Calculated Property
Vc	0.537	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[291.25; 349.65]	J/mol×K	[509.83; 706.13]
Cp,gas	291.25	J/mol×K	509.83	Joback Calculated Property
Cp,gas	302.21	J/mol×K	542.55	Joback Calculated Property
Cp,gas	312.68	J/mol×K	575.26	Joback Calculated Property
Cp,gas	322.65	J/mol×K	607.98	Joback Calculated Property
Cp,gas	332.13	J/mol×K	640.70	Joback Calculated Property
Cp,gas	341.13	J/mol×K	673.41	Joback Calculated Property
Cp,gas	349.65	J/mol×K	706.13	Joback Calculated Property
η	[0.0002511; 0.0052697]	Pa×s	[270.65; 509.83]
η	0.0052697	Pa×s	270.65	Joback Calculated Property
η	0.0022910	Pa×s	310.51	Joback Calculated Property
η	0.0012039	Pa×s	350.38	Joback Calculated Property
η	0.0007215	Pa×s	390.24	Joback Calculated Property
η	0.0004754	Pa×s	430.10	Joback Calculated Property
η	0.0003363	Pa×s	469.97	Joback Calculated Property
η	0.0002511	Pa×s	509.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dichloroacetic acid 3-methylbutyl ester.

Sources

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

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