- InChI
- InChI=1S/C17H32O2/c1-14(2)8-6-10-16(5)12-13-19-17(18)11-7-9-15(3)4/h8,15-16H,6-7,9-13H2,1-5H3
- InChI Key
- QUYHAHHJNGZYSG-UHFFFAOYSA-N
- Formula
- C17H32O2
- SMILES
- CC(C)=CCCC(C)CCOC(=O)CCCC(C)C
- Molecular Weight1
- 268.44
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -662.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.84 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.129 | Crippen Calculated Property | |
| McVol | 253.530 | ml/mol | McGowan Calculated Property |
| Inp | [1758.00; 1758.00] |
|
|
| Inp | 1758.00 | NIST | |
| Inp | 1758.00 | NIST | |
| Tboil | 564.76 | K | Relay (1.0) Calculated Property |
| Tc | 731.46 | K | Relay (1.0) Calculated Property |
| Tfus | 225.66 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [711.47; 810.63] | J/mol×K | [667.81; 846.67] |
|
| Cp,gas | 711.47 | J/mol×K | 667.81 | Joback Calculated Property |
| Cp,gas | 730.11 | J/mol×K | 697.62 | Joback Calculated Property |
| Cp,gas | 747.87 | J/mol×K | 727.43 | Joback Calculated Property |
| Cp,gas | 764.77 | J/mol×K | 757.24 | Joback Calculated Property |
| Cp,gas | 780.85 | J/mol×K | 787.05 | Joback Calculated Property |
| Cp,gas | 796.12 | J/mol×K | 816.86 | Joback Calculated Property |
| Cp,gas | 810.63 | J/mol×K | 846.67 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Citronellyl isoheptanoate.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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