- InChI
- InChI=1S/C7H12O2/c1-4-6(2)5-9-7(3)8/h4H,5H2,1-3H3/b6-4+/i1D3,2D3,4D
- InChI Key
- LYFIKZOWBKYNSE-YWLCVOABSA-N
- Formula
- C7H5D7O2
- SMILES
- CC=C(C)COC(C)=O
- Molecular Weight1
- 135.21
- 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).
- 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 | 0.3895 | Relay (1.0) Calculated Property | |
| ΔfG° | -230.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -419.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.516 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 2992.59 | kPa | Joback Calculated Property |
| I | 1253.00 | NIST | |
| Tboil | 421.35 | K | Relay (1.0) Calculated Property |
| Tc | 601.55 | K | Relay (1.0) Calculated Property |
| Tfus | 198.87 | K | Relay (1.0) Calculated Property |
| Vc | 0.415 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [156.46; 357.72] | 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 | 8.06100e+00 | |||
| Coefficient B | 6.33960e-01 | |||
| Coefficient C | -3.48500e-04 | |||
| Coefficient D | 6.42000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 156.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 191.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.01 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 251.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 275.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 297.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 316.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 332.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 346.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 357.72 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-methyl-2-butenyl-d-7 acetate.
Sources
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