- InChI
- InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5+
- InChI Key
- XDEGQMQKHFPBEW-VMPITWQZSA-N
- Formula
- C9H16O2
- SMILES
- CC=C(C)C(=O)OCC(C)C
- Molecular Weight1
- 156.22
- CAS
- 66917-61-1
- Other Names
-
- Isobutyl 2-methyl-2-butenoate
- Isobutyl tiglate
- 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).
- 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).
- 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 | 0.4717 | Relay (1.0) Calculated Property | |
| ΔfG° | -139.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -456.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.152 | Crippen Calculated Property | |
| McVol | 140.810 | ml/mol | McGowan Calculated Property |
| Pc | 2574.11 | kPa | Joback Calculated Property |
| Inp | [1076.00; 1098.00] |
|
|
| Inp | 1090.00 | NIST | |
| Inp | 1098.00 | NIST | |
| Inp | 1097.00 | NIST | |
| Inp | Outlier 1076.00 | NIST | |
| Inp | 1098.00 | NIST | |
| Inp | 1090.00 | NIST | |
| Inp | 1097.00 | NIST | |
| I | [1357.00; 1364.00] |
|
|
| I | 1364.00 | NIST | |
| I | 1357.00 | NIST | |
| I | 1357.00 | NIST | |
| I | 1364.00 | NIST | |
| Tboil | 453.21 | K | Relay (1.0) Calculated Property |
| Tc | 632.01 | K | Relay (1.0) Calculated Property |
| Tfus | 220.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.516 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [306.09; 378.31] | J/mol×K | [485.21; 674.06] |
|
| Cp,gas | 306.09 | J/mol×K | 485.21 | Joback Calculated Property |
| Cp,gas | 319.56 | J/mol×K | 516.68 | Joback Calculated Property |
| Cp,gas | 332.44 | J/mol×K | 548.16 | Joback Calculated Property |
| Cp,gas | 344.74 | J/mol×K | 579.63 | Joback Calculated Property |
| Cp,gas | 356.48 | J/mol×K | 611.11 | Joback Calculated Property |
| Cp,gas | 367.66 | J/mol×K | 642.58 | Joback Calculated Property |
| Cp,gas | 378.31 | J/mol×K | 674.06 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.