Chemical Properties of Acetic acid, chloro-, 1-methylpropyl ester (CAS 17696-64-9)

InChI

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

InChI Key

MCUHSYTVMNEJFT-UHFFFAOYSA-N

Formula

C6H11ClO2

SMILES

CCC(C)OC(=O)CCl

Molecular Weight¹

150.60

CAS

17696-64-9

Other Names

• Chloroacetic acid, 2-butyl ester
• Chloroacetic acid, sec-butyl ester

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-534.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.34	kJ/mol	Joback Calculated Property
ΔvapH°	45.50	kJ/mol	Relay (1.0) Calculated Property
IE	10.29	eV	Relay (1.0) Calculated Property
logPoct/wat	1.567		Crippen Calculated Property
McVol	115.080	ml/mol	McGowan Calculated Property
Inp	[941.00; 941.00]
Inp	941.00		NIST
Inp	941.00		NIST
I	[1362.00; 1362.00]
I	1362.00		NIST
I	1362.00		NIST
Tboil	427.51	K	Relay (1.0) Calculated Property
Tfus	221.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

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	[0.31; 115.17]	kPa	[303.00; 444.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.58537e+01
Coefficient B			-4.53516e+03
Coefficient C			-3.63950e+01
Reference			Nelson, 1928
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			303.00
Temperature range, max.			444.70
Pvap	0.31	kPa	303.00	Calculated Property
Pvap	0.81	kPa	318.74	Calculated Property
Pvap	1.90	kPa	334.49	Calculated Property
Pvap	4.07	kPa	350.23	Calculated Property
Pvap	8.11	kPa	365.98	Calculated Property
Pvap	15.19	kPa	381.72	Calculated Property
Pvap	26.94	kPa	397.47	Calculated Property
Pvap	45.52	kPa	413.21	Calculated Property
Pvap	73.77	kPa	428.96	Calculated Property
Pvap	115.17	kPa	444.70	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, chloro-, 1-methylpropyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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