- InChI
- InChI=1S/C18H34O2/c1-15(2)9-6-7-12-18(19)20-14-13-17(5)11-8-10-16(3)4/h10,15,17H,6-9,11-14H2,1-5H3
- InChI Key
- MLEVJJKUMDEYDU-UHFFFAOYSA-N
- Formula
- C18H34O2
- SMILES
- CC(C)=CCCC(C)CCOC(=O)CCCCC(C)C
- Molecular Weight1
- 282.46
- 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 | -681.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.36 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.519 | Crippen Calculated Property | |
| McVol | 267.620 | ml/mol | McGowan Calculated Property |
| Inp | 1865.00 | NIST | |
| Tboil | 577.27 | K | Relay (1.0) Calculated Property |
| Tc | 747.94 | K | Relay (1.0) Calculated Property |
| Tfus | 228.13 | 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 | [768.53; 869.43] | J/mol×K | [690.69; 869.09] | 
|
| Cp,gas | 768.53 | J/mol×K | 690.69 | Joback Calculated Property |
| Cp,gas | 787.52 | J/mol×K | 720.42 | Joback Calculated Property |
| Cp,gas | 805.60 | J/mol×K | 750.16 | Joback Calculated Property |
| Cp,gas | 822.80 | J/mol×K | 779.89 | Joback Calculated Property |
| Cp,gas | 839.15 | J/mol×K | 809.63 | Joback Calculated Property |
| Cp,gas | 854.69 | J/mol×K | 839.36 | Joback Calculated Property |
| Cp,gas | 869.43 | J/mol×K | 869.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Citronellyl isooctanoate.
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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