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
• TERT-BUTYL ETHANOATE
• TLA
• Texaco lead appreciator
• t-Butyl acetate
• tert-Butyl acetate

• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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 : 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
ΔcH°liquid	-3521.50 ± 1.30	kJ/mol	NIST
ΔfG°	-231.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-516.50 ± 1.30	kJ/mol	NIST
ΔfH°liquid	-554.50 ± 1.30	kJ/mol	NIST
ΔfusH°	6.67	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
log10WS	-1.31		Crippen Calculated Property
logPoct/wat	1.348		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3040.00	kPa	Critica...
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
I	[845.00; 912.50]
I	888.00		NIST
I	Outlier 845.00		NIST
I	912.50		NIST
I	878.00		NIST
I	893.00		NIST
I	893.00		NIST
I	912.50		NIST
I	893.00		NIST
Tboil	[369.00; 371.05]	K
Tboil	371.05	K	Isobari...
Tboil	369.15	K	Isobari...
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	599.15	K	Joback Calculated Property
Tfus	231.96	K	Joback Calculated Property
Vc	0.385	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[201.96; 261.33]	J/mol×K	[409.74; 599.15]
Cp,gas	201.96	J/mol×K	409.74	Joback Calculated Property
Cp,gas	213.08	J/mol×K	441.31	Joback Calculated Property
Cp,gas	223.69	J/mol×K	472.88	Joback Calculated Property
Cp,gas	233.81	J/mol×K	504.44	Joback Calculated Property
Cp,gas	243.45	J/mol×K	536.01	Joback Calculated Property
Cp,gas	252.62	J/mol×K	567.58	Joback Calculated Property
Cp,gas	261.33	J/mol×K	599.15	Joback Calculated Property
Cp,liquid	231.00	J/mol×K	298.15	NIST
η	[0.0002947; 0.0047319]	Pa×s	[231.96; 409.74]
η	0.0047319	Pa×s	231.96	Joback Calculated Property
η	0.0022923	Pa×s	261.59	Joback Calculated Property
η	0.0012870	Pa×s	291.22	Joback Calculated Property
η	0.0008038	Pa×s	320.85	Joback Calculated Property
η	0.0005436	Pa×s	350.48	Joback Calculated Property
η	0.0003908	Pa×s	380.11	Joback Calculated Property
η	0.0002947	Pa×s	409.74	Joback Calculated Property
ΔvapH	36.70	kJ/mol	340.00	NIST
Pvap	[101.30; 101.33]	kPa	[369.15; 371.05]
Pvap	101.30	kPa	369.15	Isobari...
Pvap	101.33	kPa	371.05	Isobari...
n0	1.38400		298.15	Isobari...
csound,fluid	[1040.00; 1091.00]	m/s	[298.15; 313.15]
csound,fluid	1091.00	m/s	298.15	Densiti...
csound,fluid	1078.00	m/s	303.15	Densiti...
csound,fluid	1049.00	m/s	308.15	Densiti...
csound,fluid	1040.00	m/s	313.15	Densiti...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[270.98; 395.77]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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 Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.57842e+01
Coefficient B			-7.25311e+03
Coefficient C			-1.05853e+01
Coefficient D			7.65791e-06
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

Similar Compounds

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

Mixtures

• 2-Propanol, 2-methyl- + Acetic acid, 1,1-dimethylethyl ester
• Acetic acid, 1,1-dimethylethyl ester + Simvastatin
• Benzyl alcohol + Acetic acid, 1,1-dimethylethyl ester
• 2-Propanol, 1,3-dichloro- + Acetic acid, 1,1-dimethylethyl ester
• 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 + Methyl Alcohol
• Benzene + Acetic acid, 1,1-dimethylethyl ester
• Toluene + Acetic acid, 1,1-dimethylethyl ester
• Acetic acid, 1,1-dimethylethyl ester + Ethylbenzene
• Acetic acid, 1,1-dimethylethyl ester + Lovastatin
• Acetic acid, 1,1-dimethylethyl ester + Acetic acid + Water
• Acetic acid, 1,1-dimethylethyl ester + Water

Sources

• KDB Vapor Pressure Data
• 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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