- InChI
- InChI=1S/C12H24O2/c1-4-6-7-8-9-12(13)14-10-11(3)5-2/h11H,4-10H2,1-3H3/i2D3
- InChI Key
- NEYFHTHRJVQMPA-BMSJAHLVSA-N
- Formula
- C12H21D3O2
- SMILES
- CCCCCCC(=O)OCC(C)CC
- Molecular Weight1
- 203.34
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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° | -186.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -541.09 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.07 | kJ/mol | Joback Calculated Property |
| log10WS | -3.47 | Crippen Calculated Property | |
| logPoct/wat | 3.546 | Crippen Calculated Property | |
| McVol | 187.380 | ml/mol | McGowan Calculated Property |
| Pc | 1864.33 | kPa | Joback Calculated Property |
| I | [1554.00; 1554.00] |
|
|
| I | 1554.00 | NIST | |
| I | 1554.00 | NIST | |
| Tboil | 549.81 | K | Joback Calculated Property |
| Tc | 722.69 | K | Joback Calculated Property |
| Tfus | 282.16 | K | Joback Calculated Property |
| Vc | 0.726 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [464.44; 551.11] | J/mol×K | [549.81; 722.69] |
|
| Cp,gas | 464.44 | J/mol×K | 549.81 | Joback Calculated Property |
| Cp,gas | 480.46 | J/mol×K | 578.62 | Joback Calculated Property |
| Cp,gas | 495.83 | J/mol×K | 607.44 | Joback Calculated Property |
| Cp,gas | 510.57 | J/mol×K | 636.25 | Joback Calculated Property |
| Cp,gas | 524.69 | J/mol×K | 665.07 | Joback Calculated Property |
| Cp,gas | 538.20 | J/mol×K | 693.88 | Joback Calculated Property |
| Cp,gas | 551.11 | J/mol×K | 722.69 | Joback Calculated Property |
| η | [0.0001764; 0.0042661] | Pa×s | [282.16; 549.81] |
|
| η | 0.0042661 | Pa×s | 282.16 | Joback Calculated Property |
| η | 0.0017460 | Pa×s | 326.77 | Joback Calculated Property |
| η | 0.0008857 | Pa×s | 371.38 | Joback Calculated Property |
| η | 0.0005197 | Pa×s | 415.99 | Joback Calculated Property |
| η | 0.0003381 | Pa×s | 460.59 | Joback Calculated Property |
| η | 0.0002373 | Pa×s | 505.20 | Joback Calculated Property |
| η | 0.0001764 | Pa×s | 549.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-methylbutyl-d-3 heptanoate.
Sources
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