- InChI
- InChI=1S/C15H28O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,13-14H,6-7,9-11H2,1-5H3
- InChI Key
- VLUIZCDJJSDSKM-UHFFFAOYSA-N
- Formula
- C15H28O2
- SMILES
- CCC(C)C(=O)OCCC(C)CCC=C(C)C
- Molecular Weight1
- 240.38
- CAS
- 85409-36-5
- Other Names
-
- 3,7-dimethyloct-6-enyl 2-methylbutyrate
- Citronellyl 2-methylbutanoate
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -614.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.83 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.348 | Crippen Calculated Property | |
| McVol | 225.350 | ml/mol | McGowan Calculated Property |
| Inp | [1560.00; 1587.90] |
|
|
| Inp | 1560.00 | NIST | |
| Inp | 1587.90 | NIST | |
| Inp | 1560.00 | NIST | |
| Inp | 1587.90 | NIST | |
| Tboil | 523.69 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, 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 | [601.07; 696.20] | J/mol×K | [622.05; 803.00] |
|
| Cp,gas | 601.07 | J/mol×K | 622.05 | Joback Calculated Property |
| Cp,gas | 618.93 | J/mol×K | 652.21 | Joback Calculated Property |
| Cp,gas | 635.95 | J/mol×K | 682.37 | Joback Calculated Property |
| Cp,gas | 652.16 | J/mol×K | 712.52 | Joback Calculated Property |
| Cp,gas | 667.59 | J/mol×K | 742.68 | Joback Calculated Property |
| Cp,gas | 682.26 | J/mol×K | 772.84 | Joback Calculated Property |
| Cp,gas | 696.20 | J/mol×K | 803.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester.
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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