Chemical Properties of CHLOROACETIC ACID, 2-METHYLPROPYL ESTER (CAS 13361-35-8)

InChI

InChI=1S/C6H11ClO2/c1-5(2)4-9-6(8)3-7/h5H,3-4H2,1-2H3

InChI Key

QSGCJQBBHYWZHS-UHFFFAOYSA-N

Formula

C6H11ClO2

SMILES

CC(C)COC(=O)CCl

Molecular Weight¹

150.61

CAS

13361-35-8

Other Names

• Acetic acid, chloro-, 2-methylpropyl ester
• Isobutyl chloroacetate

• 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_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	0.4650		Relay (1.0) Calculated Property
ΔcH°liquid	-3399.00	kJ/mol	NIST
ΔfH°gas	-522.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.34	kJ/mol	Joback Calculated Property
ΔvapH°	40.00	kJ/mol	NIST
IE	10.31	eV	Relay (1.0) Calculated Property
log10WS	-1.72		Relay (1.0) Calculated Property
logPoct/wat	1.424		Crippen Calculated Property
McVol	115.080	ml/mol	McGowan Calculated Property
Pc	3025.61	kPa	Joback Calculated Property
Inp	[956.00; 988.00]
Inp	959.60		NIST
Inp	956.00		NIST
Inp	956.00		NIST
Inp	964.00		NIST
Inp	Outlier 988.00		NIST
Inp	956.00		NIST
Inp	956.00		NIST
Inp	959.60		NIST
Ip	[1392.00; 1392.00]
Ip	1392.00		NIST
Ip	1392.00		NIST
Ip	1392.00		NIST
Tboil	442.68	K	Relay (1.0) Calculated Property
Tc	629.33	K	Relay (1.0) Calculated Property
Tfus	230.62	K	Relay (1.0) Calculated Property
Vc	0.424	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	[162.19; 345.79]	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			3.40520e+01
Coefficient B			5.31740e-01
Coefficient C			-2.31600e-04
Coefficient D			1.16000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.19	J/mol×K	273.00	Calculated Property
Cp,gas	193.70	J/mol×K	353.78	Calculated Property
Cp,gas	222.34	J/mol×K	434.56	Calculated Property
Cp,gas	248.16	J/mol×K	515.33	Calculated Property
Cp,gas	271.19	J/mol×K	596.11	Calculated Property
Cp,gas	291.46	J/mol×K	676.89	Calculated Property
Cp,gas	309.03	J/mol×K	757.67	Calculated Property
Cp,gas	323.91	J/mol×K	838.44	Calculated Property
Cp,gas	336.15	J/mol×K	919.22	Calculated Property
Cp,gas	345.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0086734; 0.0002737]	Pa×s	[214.63; 431.98]	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			-1.16163e+01
Coefficient B			1.47426e+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.			214.63
Temperature range, max.			431.98
η	0.0086734	Pa×s	214.63	Calculated Property
η	0.0043300	Pa×s	238.78	Calculated Property
η	0.0024559	Pa×s	262.93	Calculated Property
η	0.0015323	Pa×s	287.08	Calculated Property
η	0.0010287	Pa×s	311.23	Calculated Property
η	0.0007314	Pa×s	335.38	Calculated Property
η	0.0005444	Pa×s	359.53	Calculated Property
η	0.0004206	Pa×s	383.68	Calculated Property
η	0.0003350	Pa×s	407.83	Calculated Property
η	0.0002737	Pa×s	431.98	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.42; 202.64]	kPa	[293.00; 528.42]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.12750e+01
Coefficient B			-2.75686e+03
Coefficient C			-6.61400e+01
Temperature range, min.			293.00
Temperature range, max.			528.42
Pvap	0.42	kPa	293.00	Calculated Property
Pvap	1.46	kPa	319.16	Calculated Property
Pvap	4.06	kPa	345.32	Calculated Property
Pvap	9.45	kPa	371.47	Calculated Property
Pvap	19.27	kPa	397.63	Calculated Property
Pvap	35.40	kPa	423.79	Calculated Property
Pvap	59.87	kPa	449.95	Calculated Property
Pvap	94.67	kPa	476.10	Calculated Property
Pvap	141.70	kPa	502.26	Calculated Property
Pvap	202.64	kPa	528.42	Calculated Property

Similar Compounds

Find more compounds similar to CHLOROACETIC ACID, 2-METHYLPROPYL ESTER.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.