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_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).
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• 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
ΔfH°gas	-519.70 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-575.30 ± 8.40	kJ/mol	NIST
ΔfusH°	19.60	kJ/mol	Joback Calculated Property
ΔvapH°	55.60 ± 4.20	kJ/mol	NIST
IE	10.61	eV	Relay (1.0) Calculated Property
log10WS	-2.52		Relay (1.0) Calculated Property
logPoct/wat	2.379		Crippen Calculated Property
McVol	141.410	ml/mol	McGowan Calculated Property
Pc	2648.83	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
Ip	[1567.00; 1567.00]
Ip	1567.00		NIST
Ip	1567.00		NIST
Tboil	468.28	K	Relay (1.0) Calculated Property
Tc	666.65	K	Relay (1.0) Calculated Property
Tfus	229.60	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[196.50; 406.19]	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			4.43520e+01
Coefficient B			6.39440e-01
Coefficient C			-3.09600e-04
Coefficient D			3.20000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.50	J/mol×K	273.00	Calculated Property
Cp,gas	233.24	J/mol×K	353.78	Calculated Property
Cp,gas	266.39	J/mol×K	434.56	Calculated Property
Cp,gas	296.04	J/mol×K	515.33	Calculated Property
Cp,gas	322.29	J/mol×K	596.11	Calculated Property
Cp,gas	345.25	J/mol×K	676.89	Calculated Property
Cp,gas	365.02	J/mol×K	757.67	Calculated Property
Cp,gas	381.70	J/mol×K	838.44	Calculated Property
Cp,gas	395.39	J/mol×K	919.22	Calculated Property
Cp,gas	406.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0102239; 0.0002589]	Pa×s	[240.82; 479.74]	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			-1.19643e+01
Coefficient B			1.77756e+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.			240.82
Temperature range, max.			479.74
η	0.0102239	Pa×s	240.82	Calculated Property
η	0.0049128	Pa×s	267.37	Calculated Property
η	0.0026949	Pa×s	293.91	Calculated Property
η	0.0016329	Pa×s	320.46	Calculated Property
η	0.0010682	Pa×s	347.01	Calculated Property
η	0.0007423	Pa×s	373.55	Calculated Property
η	0.0005413	Pa×s	400.10	Calculated Property
η	0.0004106	Pa×s	426.65	Calculated Property
η	0.0003217	Pa×s	453.19	Calculated Property
η	0.0002589	Pa×s	479.74	Calculated Property

Similar Compounds

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

Sources

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

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