- InChI
- InChI=1S/C16H28O2/c1-7-13(5)15(10-9-12(3)4)11-18-16(17)14(6)8-2/h9,14-15H,5,7-8,10-11H2,1-4,6H3
- InChI Key
- WKOIIBFHNHYDRV-UHFFFAOYSA-N
- Formula
- C16H28O2
- SMILES
-
C=C(CC)C(CC=C(C)C)COC(=O)C(C)C
C - Molecular Weight1
- 252.39
- CAS
- 147044-46-0
- 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 | 0.5708 | Relay (1.0) Calculated Property | |
| ΔfG° | -4.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -540.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.43 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.514 | Crippen Calculated Property | |
| McVol | 235.140 | ml/mol | McGowan Calculated Property |
| Pc | 1493.04 | kPa | Joback Calculated Property |
| Inp | [1489.00; 1512.00] |
|
|
| Inp | 1489.00 | NIST | |
| Inp | 1497.00 | NIST | |
| Inp | 1512.00 | NIST | |
| Inp | 1489.00 | NIST | |
| I | 1761.00 | NIST | |
| Tboil | 536.49 | K | Relay (1.0) Calculated Property |
| Tc | 714.67 | K | Relay (1.0) Calculated Property |
| Tfus | 227.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.822 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [632.59; 727.98] | J/mol×K | [641.49; 826.32] |
|
| Cp,gas | 632.59 | J/mol×K | 641.49 | Joback Calculated Property |
| Cp,gas | 650.59 | J/mol×K | 672.29 | Joback Calculated Property |
| Cp,gas | 667.71 | J/mol×K | 703.10 | Joback Calculated Property |
| Cp,gas | 683.98 | J/mol×K | 733.90 | Joback Calculated Property |
| Cp,gas | 699.42 | J/mol×K | 764.71 | Joback Calculated Property |
| Cp,gas | 714.08 | J/mol×K | 795.51 | Joback Calculated Property |
| Cp,gas | 727.98 | J/mol×K | 826.32 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Lavandulyl 2-methylbutanoate.
Sources
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