Chemical Properties of Acetic acid, 1,1-dimethylethyl ester (CAS 540-88-5)

InChI

InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3

InChI Key

WMOVHXAZOJBABW-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CC(=O)OC(C)(C)C

Molecular Weight¹

116.16

CAS

540-88-5

Other Names

• 1,1-Dimethylethyl acetate
• 1,1-dimethylethyl ethanoate
• Acetic acid t-butyl ester
• Acetic acid, tert-butyl ester
• CH3C(O)OC(CH3)3
• NSC 59719
• TERT-BUTYL ESTER ACETIC ACID
• TLA
• Texaco lead appreciator
• t-Butyl acetate
• tert-butyl acetate
• tert-butyl ethanoate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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).
• 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.
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• c_sound,fluid : Speed of sound in fluid (m/s).
• γ : Surface Tension (N/m).
• 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	0.3588		Relay (1.0) Calculated Property
ΔcH°liquid	-3521.50 ± 1.30	kJ/mol	NIST
ΔfH°gas	-516.50 ± 1.30	kJ/mol	NIST
ΔfH°liquid	-554.50 ± 1.30	kJ/mol	NIST
ΔfusH°	8.25	kJ/mol	Joback Calculated Property
ΔvapH°	[38.00; 38.03]	kJ/mol
ΔvapH°	38.03 ± 0.21	kJ/mol	NIST
ΔvapH°	38.00	kJ/mol	NIST
ΔvapH°	38.00 ± 0.20	kJ/mol	NIST
ΔvapH°	38.00 ± 0.20	kJ/mol	NIST
IE	9.81	eV	Relay (1.0) Calculated Property
log10WS	-0.86		Relay (1.0) Calculated Property
logPoct/wat	1.348		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3040.00	kPa	Critical Point and Vapor Pressure Measurements for 17 Compounds by a Low Residence Time Flow Method
Inp	[636.00; 701.40]
Inp	636.00		NIST
Inp	641.00		NIST
Inp	686.00		NIST
Inp	701.00		NIST
Inp	639.00		NIST
Inp	636.00		NIST
Inp	640.00		NIST
Inp	701.40		NIST
Inp	687.00		NIST
Inp	687.00		NIST
Inp	676.00		NIST
Inp	686.00		NIST
Inp	676.00		NIST
Inp	687.00		NIST
Inp	687.00		NIST
Inp	636.00		NIST
Ip	[845.00; 912.50]
Ip	888.00		NIST
Ip	Outlier 845.00		NIST
Ip	912.50		NIST
Ip	878.00		NIST
Ip	893.00		NIST
Ip	893.00		NIST
Ip	893.00		NIST
Ip	912.50		NIST
Tboil	[369.00; 371.05]	K
Tboil	371.05	K	Isobaric Vapor-Liquid Equilibrium for Binary and Ternary Systems of tert-Butanol + tert-Butyl Acetate + Chlorobenzene at 101.33 kPa
Tboil	369.15	K	Isobaric Vapor-Liquid Equilibrium for the Binary Systems of 1,2-Dichloroethane + sec-Butyl Acetate, n-Propyl Acetate, and tert-Butyl Acetate at 101.3 kPa
Tboil	370.70	K	NIST
Tboil	369.00	K	NIST
Tboil	369.00 ± 3.00	K	NIST
Tboil	369.20 ± 2.00	K	NIST
Tboil	371.00 ± 0.40	K	NIST
Tc	550.87	K	Relay (1.0) Calculated Property
Tfus	211.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.393	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

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	231.00	J/mol×K	298.15	NIST
ΔvapH	36.70	kJ/mol	340.00	NIST
Pvap	[101.30; 101.33]	kPa	[369.15; 371.05]
Pvap	101.30	kPa	369.15	Isobaric Vapor-Liquid Equilibrium for the Binary Systems of 1,2-Dichloroethane + sec-Butyl Acetate, n-Propyl Acetate, and tert-Butyl Acetate at 101.3 kPa
Pvap	101.33	kPa	371.05	Isobaric Vapor-Liquid Equilibrium for Binary and Ternary Systems of tert-Butanol + tert-Butyl Acetate + Chlorobenzene at 101.33 kPa
n0	1.38400		298.15	Isobaric vapor-liquid equilibria for the binary systems isobutyl alcohol + isobutyl acetate and tert-butyl alcohol + tert-butyl acetate at 20 and 101.3 kPa
csound,fluid	[1040.00; 1091.00]	m/s	[298.15; 313.15]
csound,fluid	1091.00	m/s	298.15	Densities, Sound Speed, and IR Studies of (Methanol + 1-Acetoxybutane) and (Methanol + 1,1-Dimethylethyl Ester) at (298.15, 303.15, 308.15, and 313.15) K
csound,fluid	1078.00	m/s	303.15	Densities, Sound Speed, and IR Studies of (Methanol + 1-Acetoxybutane) and (Methanol + 1,1-Dimethylethyl Ester) at (298.15, 303.15, 308.15, and 313.15) K
csound,fluid	1049.00	m/s	308.15	Densities, Sound Speed, and IR Studies of (Methanol + 1-Acetoxybutane) and (Methanol + 1,1-Dimethylethyl Ester) at (298.15, 303.15, 308.15, and 313.15) K
csound,fluid	1040.00	m/s	313.15	Densities, Sound Speed, and IR Studies of (Methanol + 1-Acetoxybutane) and (Methanol + 1,1-Dimethylethyl Ester) at (298.15, 303.15, 308.15, and 313.15) K

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.64; 338.45]	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			-1.63000e+00
Coefficient B			6.44880e-01
Coefficient C			-3.79800e-04
Coefficient D			7.50000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.64	J/mol×K	273.00	Calculated Property
Cp,gas	182.30	J/mol×K	353.78	Calculated Property
Cp,gas	213.04	J/mol×K	434.56	Calculated Property
Cp,gas	240.10	J/mol×K	515.33	Calculated Property
Cp,gas	263.72	J/mol×K	596.11	Calculated Property
Cp,gas	284.13	J/mol×K	676.89	Calculated Property
Cp,gas	301.57	J/mol×K	757.67	Calculated Property
Cp,gas	316.28	J/mol×K	838.44	Calculated Property
Cp,gas	328.49	J/mol×K	919.22	Calculated Property
Cp,gas	338.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0078184; 0.0002599]	Pa×s	[211.15; 404.02]	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			-1.19820e+01
Coefficient B			1.50566e+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.			211.15
Temperature range, max.			404.02
η	0.0078184	Pa×s	211.15	Calculated Property
η	0.0040529	Pa×s	232.58	Calculated Property
η	0.0023473	Pa×s	254.01	Calculated Property
η	0.0014801	Pa×s	275.44	Calculated Property
η	0.0009975	Pa×s	296.87	Calculated Property
η	0.0007089	Pa×s	318.30	Calculated Property
η	0.0005260	Pa×s	339.73	Calculated Property
η	0.0004044	Pa×s	361.16	Calculated Property
η	0.0003202	Pa×s	382.59	Calculated Property
η	0.0002599	Pa×s	404.02	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[270.98; 395.77]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41156e+01
Coefficient B			-3.02399e+03
Coefficient C			-5.22940e+01
Temperature range, min.			270.98
Temperature range, max.			395.77
Pvap	1.33	kPa	270.98	Calculated Property
Pvap	3.04	kPa	284.85	Calculated Property
Pvap	6.32	kPa	298.71	Calculated Property
Pvap	12.15	kPa	312.58	Calculated Property
Pvap	21.87	kPa	326.44	Calculated Property
Pvap	37.19	kPa	340.31	Calculated Property
Pvap	60.24	kPa	354.17	Calculated Property
Pvap	93.53	kPa	368.04	Calculated Property
Pvap	139.93	kPa	381.90	Calculated Property
Pvap	202.66	kPa	395.77	Calculated Property
Pvap	[2.77; 3148.67]	kPa	[283.15; 545.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.57842e+01
Coefficient B			-7.25311e+03
Coefficient C			-1.05853e+01
Coefficient D			7.65791e-06
Coefficient E			0.00000e+00
Temperature range, min.			283.15
Temperature range, max.			545.00
Pvap	2.77	kPa	283.15	Calculated Property
Pvap	12.21	kPa	312.24	Calculated Property
Pvap	39.84	kPa	341.34	Calculated Property
Pvap	104.22	kPa	370.43	Calculated Property
Pvap	231.26	kPa	399.53	Calculated Property
Pvap	453.17	kPa	428.62	Calculated Property
Pvap	807.70	kPa	457.72	Calculated Property
Pvap	1338.58	kPa	486.81	Calculated Property
Pvap	2097.63	kPa	515.91	Calculated Property
Pvap	3148.67	kPa	545.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 0.01]	N/m	[211.15; 371.15]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			5.47911e-02
Coefficient B			-1.10200e-04
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			211.15
Temperature range, max.			371.15
γ	0.03	N/m	211.15	Calculated Property
γ	0.03	N/m	228.93	Calculated Property
γ	0.03	N/m	246.71	Calculated Property
γ	0.03	N/m	264.48	Calculated Property
γ	0.02	N/m	282.26	Calculated Property
γ	0.02	N/m	300.04	Calculated Property
γ	0.02	N/m	317.82	Calculated Property
γ	0.02	N/m	335.59	Calculated Property
γ	0.02	N/m	353.37	Calculated Property
γ	0.01	N/m	371.15	Calculated Property

Similar Compounds

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

Mixtures

• Benzene + Acetic acid, 1,1-dimethylethyl ester
• Toluene + Acetic acid, 1,1-dimethylethyl ester
• Acetic acid, 1,1-dimethylethyl ester + Benzene, ethyl-
• Benzyl alcohol + Acetic acid, 1,1-dimethylethyl ester
• 2-Propanol, 1,3-dichloro- + Acetic acid, 1,1-dimethylethyl ester
• 2-Propanol, 2-methyl- + Acetic acid, 1,1-dimethylethyl ester
• Acetic acid, 1,1-dimethylethyl ester + Simvastatin
• Acetic acid, 1,1-dimethylethyl ester + Benzene, chloro-
• 2-Propanol, 2-methyl- + Acetic acid, 1,1-dimethylethyl ester + Benzene, chloro-
• Acetic acid, 1,1-dimethylethyl ester + Ethane, 1,2-dichloro-
• Acetic acid, 1,1-dimethylethyl ester + Acetic acid + Water
• Acetic acid, 1,1-dimethylethyl ester + Water
• Acetic acid, 1,1-dimethylethyl ester + LOVASTATIN
• Acetic acid, 1,1-dimethylethyl ester + Methyl Alcohol

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Isobaric vapor-liquid equilibria for the binary systems isobutyl alcohol + isobutyl acetate and tert-butyl alcohol + tert-butyl acetate at 20 and 101.3 kPa
• Solubility and limiting activity coefficient of simvastatin in different organic solvents
• Densities, viscosities, speed of sound, and IR spectroscopic studies of binary mixtures of tert-butyl acetate with benzene, methylbenzene, and ethylbenzene at T = (298.15 and 308.15) K
• The study of excess molar volumes and related properties for binary mixtures containing benzyl alcohol and 1,3-dichloro-2-propanol with vinyl acetate, ethyl acetate and t-butyl acetate at T = 293.15 to 313.15 K and P = 0.087 MPa
• Isobaric Vapor-Liquid Equilibrium for Binary and Ternary Systems of tert-Butanol + tert-Butyl Acetate + Chlorobenzene at 101.33 kPa
• Isobaric Vapor-Liquid Equilibrium for the Binary Systems of 1,2-Dichloroethane + sec-Butyl Acetate, n-Propyl Acetate, and tert-Butyl Acetate at 101.3 kPa
• Critical Point and Vapor Pressure Measurements for 17 Compounds by a Low Residence Time Flow Method
• Liquid-Liquid Equilibria for the Acetic Acid + Water + Amyl Acetate and Acetic Acid + Water + 2-Methyl Ethyl Acetate Ternary Systems
• Solubility of Lovastatin in Ethyl Acetate, Propyl Acetate, Isopropyl Acetate, Butyl Acetate, sec-Butyl Acetate, Isobutyl Acetate, tert-Butyl Acetate, and 2-Butanone, between (285 and 313) K
• Densities, Sound Speed, and IR Studies of (Methanol + 1-Acetoxybutane) and (Methanol + 1,1-Dimethylethyl Ester) at (298.15, 303.15, 308.15, and 313.15) K
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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