- 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.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- n0 : Refractive Index.
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- csound,fluid : Speed of sound in fluid (m/s).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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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° | 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 |
| 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 | |
| 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 | 893.00 | 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 | 541.69 | K | Relay (1.0) Calculated Property |
| Tfus | 214.11 | K | Relay (1.0) Calculated Property |
| Vc | 0.387 | 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,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 | 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 |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [270.98; 395.77] |
The Yaws Handbook of Vapor Pressure
|
| 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 Vapor Pressure Data
|
| 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
- 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
- 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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