Chemical Properties of Chloroacetic acid 3-methylbutyl ester (CAS 5326-92-1)

InChI

InChI=1S/C7H13ClO2/c1-6(2)3-4-10-7(9)5-8/h6H,3-5H2,1-2H3

InChI Key

UZQBACINTKFBSX-UHFFFAOYSA-N

Formula

C7H13ClO2

SMILES

CC(C)CCOC(=O)CCl

Molecular Weight¹

164.63

CAS

5326-92-1

Other Names

• Acetic acid, chloro-, 3-methylbutyl ester
• 3-Methylbutyl chloroacetate
• Isopentyl chloroacetate

• 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 : 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	[-4064.80; -4057.00]	kJ/mol
ΔcH°liquid	-4064.80 ± 8.40	kJ/mol	NIST
ΔcH°liquid	-4057.00	kJ/mol	NIST
ΔfH°gas	-516.70 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-571.50 ± 8.40	kJ/mol	NIST
ΔfusH°	18.93	kJ/mol	Joback Calculated Property
ΔvapH°	[41.80; 54.80]	kJ/mol
ΔvapH°	54.80 ± 4.20	kJ/mol	NIST
ΔvapH°	41.80	kJ/mol	NIST
IE	10.22	eV	Relay (1.0) Calculated Property
log10WS	-2.24		Relay (1.0) Calculated Property
logPoct/wat	1.814		Crippen Calculated Property
McVol	129.170	ml/mol	McGowan Calculated Property
Pc	2729.71	kPa	Joback Calculated Property
Inp	[1061.00; 1062.50]
Inp	1062.50		NIST
Inp	1061.00		NIST
Inp	1061.00		NIST
Inp	1062.50		NIST
I	[1504.00; 1504.00]
I	1504.00		NIST
I	1504.00		NIST
Tboil	459.19	K	Relay (1.0) Calculated Property
Tc	649.60	K	Relay (1.0) Calculated Property
Tfus	219.50	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	[183.41; 397.38]	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			3.31430e+01
Coefficient B			6.26740e-01
Coefficient C			-2.86000e-04
Coefficient D			2.35000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	183.41	J/mol×K	273.00	Calculated Property
Cp,gas	220.11	J/mol×K	353.78	Calculated Property
Cp,gas	253.42	J/mol×K	434.56	Calculated Property
Cp,gas	283.39	J/mol×K	515.33	Calculated Property
Cp,gas	310.10	J/mol×K	596.11	Calculated Property
Cp,gas	333.63	J/mol×K	676.89	Calculated Property
Cp,gas	354.04	J/mol×K	757.67	Calculated Property
Cp,gas	371.43	J/mol×K	838.44	Calculated Property
Cp,gas	385.85	J/mol×K	919.22	Calculated Property
Cp,gas	397.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0083683; 0.0002702]	Pa×s	[225.90; 446.84]	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			-1.17263e+01
Coefficient B			1.56842e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			225.90
Temperature range, max.			446.84
η	0.0083683	Pa×s	225.90	Calculated Property
η	0.0042372	Pa×s	250.45	Calculated Property
η	0.0024226	Pa×s	275.00	Calculated Property
η	0.0015181	Pa×s	299.55	Calculated Property
η	0.0010211	Pa×s	324.10	Calculated Property
η	0.0007262	Pa×s	348.64	Calculated Property
η	0.0005402	Pa×s	373.19	Calculated Property
η	0.0004168	Pa×s	397.74	Calculated Property
η	0.0003314	Pa×s	422.29	Calculated Property
η	0.0002702	Pa×s	446.84	Calculated Property

Similar Compounds

Find more compounds similar to Chloroacetic acid 3-methylbutyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.