- InChI
- InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
- InChI Key
- XXIKYCPRDXIMQM-UHFFFAOYSA-N
- Formula
- C7H12O2
- SMILES
- CC(=O)OCC=C(C)C
- Molecular Weight1
- 128.17
- CAS
- 1191-16-8
- Other Names
-
- 3,3-Dimethylallyl acetate
- 3-Methyl, but-2-enyl acetate
- 3-Methyl-2-buten-1-ol, acetate
- 3-Methyl-2-buten-1-yl acetate
- 3-Methyl-2-butenyl acetate
- 3-Methyl-but-2-en-1-yl acetate
- Dimethylallyl acetate
- Isopent-2-enyl acetate
- Prenyl acetate
- «gamma»,«gamma»-Dimethylallyl acetate
- «gamma»,«gamma»-Dimethylallyl acetate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | 0.3759 | Relay (1.0) Calculated Property | |
| ΔfG° | -154.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -413.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.81 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.516 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 3131.49 | kPa | Joback Calculated Property |
| Inp | [895.00; 929.00] |
|
|
| Inp | 902.00 | NIST | |
| Inp | 905.00 | NIST | |
| Inp | 900.00 | NIST | |
| Inp | 929.00 | NIST | |
| Inp | 914.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 925.00 | NIST | |
| Inp | 917.90 | NIST | |
| Inp | 919.00 | NIST | |
| Inp | 918.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 909.00 | NIST | |
| Inp | 922.00 | NIST | |
| Inp | 895.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 923.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 904.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 917.00 | NIST | |
| Inp | 900.00 | NIST | |
| Inp | 901.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 917.90 | NIST | |
| I | [1200.00; 1266.00] |
|
|
| I | Outlier 1200.00 | NIST | |
| I | 1250.00 | NIST | |
| I | 1251.00 | NIST | |
| I | 1256.00 | NIST | |
| I | 1249.00 | NIST | |
| I | 1248.00 | NIST | |
| I | 1249.00 | NIST | |
| I | 1249.00 | NIST | |
| I | 1266.00 | NIST | |
| I | 1254.00 | NIST | |
| I | 1243.00 | NIST | |
| I | 1249.00 | NIST | |
| I | 1251.00 | NIST | |
| I | 1243.00 | NIST | |
| Tboil | 422.54 | K | Relay (1.0) Calculated Property |
| Tc | 592.71 | K | Relay (1.0) Calculated Property |
| Tfus | 213.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.409 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.62; 281.54] | J/mol×K | [439.89; 628.49] |
|
| Cp,gas | 222.62 | J/mol×K | 439.89 | Joback Calculated Property |
| Cp,gas | 233.55 | J/mol×K | 471.32 | Joback Calculated Property |
| Cp,gas | 244.02 | J/mol×K | 502.76 | Joback Calculated Property |
| Cp,gas | 254.05 | J/mol×K | 534.19 | Joback Calculated Property |
| Cp,gas | 263.64 | J/mol×K | 565.63 | Joback Calculated Property |
| Cp,gas | 272.80 | J/mol×K | 597.06 | Joback Calculated Property |
| Cp,gas | 281.54 | J/mol×K | 628.49 | Joback Calculated Property |
| ΔvapH | 47.80 | kJ/mol | 298.15 | Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [338.15; 438.86] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.89075e+01 | |||
| Coefficient B | -5.07474e+03 | |||
| Coefficient C | -6.56080e+01 | |||
| Temperature range, min. | 338.15 | |||
| Temperature range, max. | 438.86 | |||
| Pvap | 1.33 | kPa | 338.15 | Calculated Property |
| Pvap | 2.78 | kPa | 349.34 | Calculated Property |
| Pvap | 5.48 | kPa | 360.53 | Calculated Property |
| Pvap | 10.27 | kPa | 371.72 | Calculated Property |
| Pvap | 18.43 | kPa | 382.91 | Calculated Property |
| Pvap | 31.78 | kPa | 394.10 | Calculated Property |
| Pvap | 52.87 | kPa | 405.29 | Calculated Property |
| Pvap | 85.14 | kPa | 416.48 | Calculated Property |
| Pvap | 133.13 | kPa | 427.67 | Calculated Property |
| Pvap | 202.65 | kPa | 438.86 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Buten-1-ol, 3-methyl-, acetate.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.