- InChI
- InChI=1S/C13H24O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h5H,4,6-11H2,1-3H3/b12-5+/i2D3
- InChI Key
- IMJCKKFLXZPADU-QNCRELPCSA-N
- Formula
- C13H21D3O2
- SMILES
- CC=C(C)COC(=O)CCCCCCC
- Molecular Weight1
- 215.35
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -103.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -449.02 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.73 | kJ/mol | Joback Calculated Property |
| log10WS | -3.98 | Crippen Calculated Property | |
| logPoct/wat | 3.856 | Crippen Calculated Property | |
| McVol | 197.170 | ml/mol | McGowan Calculated Property |
| Pc | 1790.91 | kPa | Joback Calculated Property |
| I | [1767.00; 1767.00] |
|
|
| I | 1767.00 | NIST | |
| I | 1767.00 | NIST | |
| Tboil | 577.17 | K | Joback Calculated Property |
| Tc | 754.87 | K | Joback Calculated Property |
| Tfus | 289.39 | K | Joback Calculated Property |
| Vc | 0.768 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [495.58; 582.27] | J/mol×K | [577.17; 754.87] |
|
| Cp,gas | 495.58 | J/mol×K | 577.17 | Joback Calculated Property |
| Cp,gas | 511.74 | J/mol×K | 606.79 | Joback Calculated Property |
| Cp,gas | 527.18 | J/mol×K | 636.40 | Joback Calculated Property |
| Cp,gas | 541.94 | J/mol×K | 666.02 | Joback Calculated Property |
| Cp,gas | 556.03 | J/mol×K | 695.64 | Joback Calculated Property |
| Cp,gas | 569.46 | J/mol×K | 725.25 | Joback Calculated Property |
| Cp,gas | 582.27 | J/mol×K | 754.87 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-methyl-2-butenyl-d-3 octanoate.
Sources
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