- InChI
- InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3
- InChI Key
- WCDGWAIZRYMVOW-UHFFFAOYSA-N
- Formula
- C15H26O2
- SMILES
- C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C
- Molecular Weight1
- 238.37
- CAS
- 1118-27-0
- Other Names
-
- Linalyl 3-methylbutanoate
- Linalyl iso-valerate
- Isovaleric acid, linalyl ester
- Butanoic acid, 3-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
- 1,6-Octadien-3-ol, 3,7-dimethyl-, isovalerate
- 1,5-dimethyl-1-vinylhex-4-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 | 0.5530 | Relay (1.0) Calculated Property | |
| ΔfG° | 1.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -526.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.267 | Crippen Calculated Property | |
| McVol | 221.050 | ml/mol | McGowan Calculated Property |
| Pc | 1618.07 | kPa | Joback Calculated Property |
| Inp | [1473.00; 1484.00] |
|
|
| Inp | 1484.00 | NIST | |
| Inp | 1484.00 | NIST | |
| Inp | 1473.00 | NIST | |
| I | 1853.00 | NIST | |
| Tboil | 500.53 | K | Relay (1.0) Calculated Property |
| Tc | 695.60 | K | Relay (1.0) Calculated Property |
| Tfus | 220.37 | K | Relay (1.0) Calculated Property |
| Vc | 0.783 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [581.43; 674.74] | J/mol×K | [615.94; 805.63] |
|
| Cp,gas | 581.43 | J/mol×K | 615.94 | Joback Calculated Property |
| Cp,gas | 599.22 | J/mol×K | 647.55 | Joback Calculated Property |
| Cp,gas | 616.05 | J/mol×K | 679.17 | Joback Calculated Property |
| Cp,gas | 631.97 | J/mol×K | 710.78 | Joback Calculated Property |
| Cp,gas | 647.03 | J/mol×K | 742.40 | Joback Calculated Property |
| Cp,gas | 661.27 | J/mol×K | 774.01 | Joback Calculated Property |
| Cp,gas | 674.74 | J/mol×K | 805.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester.
Sources
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