Chemical Properties of Acetic acid, chloro-, ethyl ester (CAS 105-39-5)

InChI

InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3

InChI Key

VEUUMBGHMNQHGO-UHFFFAOYSA-N

Formula

C4H7ClO2

SMILES

CCOC(=O)CCl

Molecular Weight¹

122.55

CAS

105-39-5

Other Names

• 2-Chloroacetic acid ethyl ester
• Acetic acid, 2-chloro-, ethyl ester
• Chloroacetic acid ethyl ester
• Ethyl chloracetate
• Ethyl ester of chloroacetic acid
• Ethyl monochloracetate
• Ethyl monochloroacetate
• Ethyl «alpha»-chloroacetate
• Ethylester kyseliny chloroctove
• NSC 8833
• UN 1181
• chloroacetic acid, ethyl ester
• ethanoic acid, chloro-, ethyl ester
• ethyl chloroacetate
• ethyl chloroethanoate

• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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	0.3843		Relay (1.0) Calculated Property
ΔcH°liquid	-2052.00	kJ/mol	NIST
ΔfG°	-339.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-473.75	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.68	kJ/mol	Joback Calculated Property
ΔvapH°	[49.47; 49.50]	kJ/mol
ΔvapH°	49.48	kJ/mol	NIST
ΔvapH°	49.47 ± 0.08	kJ/mol	NIST
ΔvapH°	49.50 ± 0.10	kJ/mol	NIST
IE	10.32	eV	Relay (1.0) Calculated Property
log10WS	-0.91		Relay (1.0) Calculated Property
logPoct/wat	0.788		Crippen Calculated Property
McVol	86.900	ml/mol	McGowan Calculated Property
Pc	3745.38	kPa	Joback Calculated Property
Inp	[774.00; 839.00]
Inp	791.00		NIST
Inp	776.00		NIST
Inp	774.00		NIST
Inp	802.00		NIST
Inp	832.00		NIST
Inp	806.40		NIST
Inp	839.00		NIST
Inp	810.00		NIST
Inp	810.00		NIST
Inp	839.00		NIST
Inp	791.00		NIST
Inp	806.40		NIST
I	[1292.00; 1380.00]
I	1302.00		NIST
I	1292.00		NIST
I	1337.00		NIST
I	1355.00		NIST
I	1336.00		NIST
I	1380.00		NIST
I	1302.00		NIST
I	1380.00		NIST
Tboil	[416.20; 418.15]	K
Tboil	416.20	K	NIST
Tboil	417.40	K	NIST
Tboil	416.70 ± 0.50	K	NIST
Tboil	417.15 ± 1.50	K	NIST
Tboil	416.80 ± 0.50	K	NIST
Tboil	418.15 ± 2.50	K	NIST
Tc	604.52	K	Relay (1.0) Calculated Property
Tfus	235.95	K	Relay (1.0) Calculated Property
Vc	0.324	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
η	[0.0008341; 0.0009692]	Pa×s	[303.15; 313.15]
η	0.0009692	Pa×s	303.15	Volumetric and Transport Properties of Binary Liquid Mixtures of Phenylacetonitrile with Aliphatic Esters at Temperatures of (303.15 to 313.15) K
η	0.0008979	Pa×s	308.15	Volumetric and Transport Properties of Binary Liquid Mixtures of Phenylacetonitrile with Aliphatic Esters at Temperatures of (303.15 to 313.15) K
η	0.0008341	Pa×s	313.15	Volumetric and Transport Properties of Binary Liquid Mixtures of Phenylacetonitrile with Aliphatic Esters at Temperatures of (303.15 to 313.15) K
ΔvapH	[40.43; 48.50]	kJ/mol	[346.00; 417.40]
ΔvapH	45.00	kJ/mol	346.00	NIST
ΔvapH	48.50	kJ/mol	358.00	NIST
ΔvapH	40.43	kJ/mol	417.40	NIST
n0	[1.41480; 1.42000]		[298.15; 308.15]
n0	1.42000		298.15	Density, Viscosity, Refractive Index, and Speed of Sound in the Binary Mixtures of Ethyl Chloroacetate + Cyclohexanone, + Chlorobenzene, + Bromobenzene, or + Benzyl Alcohol at (298.15, 303.15, and 308.15) K
n0	1.41730		303.15	Density, Viscosity, Refractive Index, and Speed of Sound in the Binary Mixtures of Ethyl Chloroacetate + Cyclohexanone, + Chlorobenzene, + Bromobenzene, or + Benzyl Alcohol at (298.15, 303.15, and 308.15) K
n0	1.41480		308.15	Density, Viscosity, Refractive Index, and Speed of Sound in the Binary Mixtures of Ethyl Chloroacetate + Cyclohexanone, + Chlorobenzene, + Bromobenzene, or + Benzyl Alcohol at (298.15, 303.15, and 308.15) K
ρl	[1118.74; 1144.11]	kg/m3	[298.15; 318.15]
ρl	1144.11	kg/m3	298.15	Excess molar volumes, viscosity deviations and excess thermal expansion coefficients for binary and ternary mixtures consist of diethylketone + 2-butanol + ethylchloroacetate at (298.15, 308.15 and 318.15) K
ρl	1131.46	kg/m3	308.15	Excess molar volumes, viscosity deviations and excess thermal expansion coefficients for binary and ternary mixtures consist of diethylketone + 2-butanol + ethylchloroacetate at (298.15, 308.15 and 318.15) K
ρl	1118.74	kg/m3	318.15	Excess molar volumes, viscosity deviations and excess thermal expansion coefficients for binary and ternary mixtures consist of diethylketone + 2-butanol + ethylchloroacetate at (298.15, 308.15 and 318.15) K
csound,fluid	[1177.00; 1229.00]	m/s	[303.15; 318.15]
csound,fluid	1229.00	m/s	303.15	Density and Speed of Sound of Binary Mixtures of N-Methylacetamide with Ethyl Acetate, Ethyl Chloroacetate, and Ethyl Cyanoacetate in the Temperature Interval (303.15 to 318.15) K
csound,fluid	1212.00	m/s	308.15	Density and Speed of Sound of Binary Mixtures of N-Methylacetamide with Ethyl Acetate, Ethyl Chloroacetate, and Ethyl Cyanoacetate in the Temperature Interval (303.15 to 318.15) K
csound,fluid	1198.00	m/s	313.15	Density and Speed of Sound of Binary Mixtures of N-Methylacetamide with Ethyl Acetate, Ethyl Chloroacetate, and Ethyl Cyanoacetate in the Temperature Interval (303.15 to 318.15) K
csound,fluid	1177.00	m/s	318.15	Density and Speed of Sound of Binary Mixtures of N-Methylacetamide with Ethyl Acetate, Ethyl Chloroacetate, and Ethyl Cyanoacetate in the Temperature Interval (303.15 to 318.15) K

Datasets

Viscosity, Pa*s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Viscosity, Pa*s - Liquid
303.15	101.30	0.0013
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[120.08; 242.07]	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			3.75520e+01
Coefficient B			3.35820e-01
Coefficient C			-1.19600e-04
Coefficient D			-1.17000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	120.08	J/mol×K	273.00	Calculated Property
Cp,gas	140.87	J/mol×K	353.78	Calculated Property
Cp,gas	159.94	J/mol×K	434.56	Calculated Property
Cp,gas	177.25	J/mol×K	515.33	Calculated Property
Cp,gas	192.76	J/mol×K	596.11	Calculated Property
Cp,gas	206.44	J/mol×K	676.89	Calculated Property
Cp,gas	218.25	J/mol×K	757.67	Calculated Property
Cp,gas	228.14	J/mol×K	838.44	Calculated Property
Cp,gas	236.10	J/mol×K	919.22	Calculated Property
Cp,gas	242.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[309.14; 443.80]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48407e+01
Coefficient B			-3.71707e+03
Coefficient C			-5.37270e+01
Temperature range, min.			309.14
Temperature range, max.			443.80
Pvap	1.33	kPa	309.14	Calculated Property
Pvap	2.98	kPa	324.10	Calculated Property
Pvap	6.13	kPa	339.06	Calculated Property
Pvap	11.74	kPa	354.03	Calculated Property
Pvap	21.12	kPa	368.99	Calculated Property
Pvap	36.03	kPa	383.95	Calculated Property
Pvap	58.69	kPa	398.91	Calculated Property
Pvap	91.81	kPa	413.88	Calculated Property
Pvap	138.57	kPa	428.84	Calculated Property
Pvap	202.65	kPa	443.80	Calculated Property
Pvap	[0.62; 108.83]	kPa	[298.00; 419.10]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53785e+01
Coefficient B			-3.97397e+03
Coefficient C			-4.73100e+01
Reference			Nelson, 1928
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			298.00
Temperature range, max.			419.10
Pvap	0.62	kPa	298.00	Calculated Property
Pvap	1.40	kPa	311.46	Calculated Property
Pvap	2.90	kPa	324.91	Calculated Property
Pvap	5.61	kPa	338.37	Calculated Property
Pvap	10.26	kPa	351.82	Calculated Property
Pvap	17.82	kPa	365.28	Calculated Property
Pvap	29.60	kPa	378.73	Calculated Property
Pvap	47.26	kPa	392.19	Calculated Property
Pvap	72.85	kPa	405.64	Calculated Property
Pvap	108.83	kPa	419.10	Calculated Property

Similar Compounds

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

Mixtures

• Acetic acid, chloro-, ethyl ester + 3-Pentanone
• Acetic acid, chloro-, ethyl ester + Carbon Tetrachloride
• Acetic acid, chloro-, ethyl ester + Trichloromethane
• Acetic acid, chloro-, ethyl ester + Acetamide, N-methyl-
• Acetic acid, chloro-, ethyl ester + Cyclohexanone
• Acetic acid, chloro-, ethyl ester + Benzene, chloro-
• Acetic acid, chloro-, ethyl ester + Benzene, bromo-
• Acetic acid, chloro-, ethyl ester + Benzyl alcohol
• Acetic acid, chloro-, ethyl ester + Benzyl nitrile

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Speeds of sound, isentropic compressibilities, viscosities, and excess molar volumes of binary mixtures of alkanoates with tetra- and trichloromethanes at 303.15 K
• Excess molar volumes, viscosity deviations and excess thermal expansion coefficients for binary and ternary mixtures consist of diethylketone + 2-butanol + ethylchloroacetate at (298.15, 308.15 and 318.15) K
• Density, Viscosity, Refractive Index, and Speed of Sound in the Binary Mixtures of Ethyl Chloroacetate + Cyclohexanone, + Chlorobenzene, + Bromobenzene, or + Benzyl Alcohol at (298.15, 303.15, and 308.15) K
• Density and Speed of Sound of Binary Mixtures of N-Methylacetamide with Ethyl Acetate, Ethyl Chloroacetate, and Ethyl Cyanoacetate in the Temperature Interval (303.15 to 318.15) K
• Volumetric and Transport Properties of Binary Liquid Mixtures of Phenylacetonitrile with Aliphatic Esters at Temperatures of (303.15 to 313.15) K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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