- InChI
- InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
- InChI Key
- WZTNQQJXPYEGAF-UHFFFAOYSA-N
- Formula
- C15H28O2
- SMILES
- CC(C)=CCCC(C)CCOC(=O)CC(C)C
- Molecular Weight1
- 240.38
- CAS
- 68922-10-1
- Other Names
-
- Citronellyl iso-valerate
- 3,7-dimethyloct-6-enyl isovalerate
- 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 | 0.6345 | Relay (1.0) Calculated Property | |
| ΔfG° | -91.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -609.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.348 | Crippen Calculated Property | |
| McVol | 225.350 | ml/mol | McGowan Calculated Property |
| Pc | 1551.22 | kPa | Joback Calculated Property |
| Inp | [1558.00; 1563.00] |
|
|
| Inp | 1558.00 | NIST | |
| Inp | 1558.00 | NIST | |
| Inp | 1563.00 | NIST | |
| Inp | 1563.00 | NIST | |
| Inp | 1563.00 | NIST | |
| I | 1800.00 | NIST | |
| Tboil | 515.50 | K | Relay (1.0) Calculated Property |
| Tc | 705.57 | K | Relay (1.0) Calculated Property |
| Tfus | 212.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.814 | m3/kmol | Relay (1.0) Calculated Property |
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, 3-methyl-, 3,7-dimethyl-6-octenyl ester.
Sources
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