- InChI
- InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
- InChI Key
- AIQLNKITFBJPFO-WAYWQWQTSA-N
- Formula
- C11H20O2
- SMILES
- CCC=CCCOC(=O)CC(C)C
- Molecular Weight1
- 184.28
- CAS
- 35154-45-1
- Other Names
-
- (3Z)-3-Hexenyl 3-methylbutanoate
- (Z)-3-Hexenyl 3-methylbutanoate
- (Z)-3-Hexenyl isopentanoate
- (Z)-3-Hexenyl isovalerate
- (Z)-hex-3-enyl isovalerate
- AI3-35966
- Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-
- Isovaleric acid cis-3-hexenyl ester
- Isovaleric acid, 3-hexenyl ester, (Z)-
- cis-3-Hexenyl 3-methylbutanoate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -527.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.53 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.932 | Crippen Calculated Property | |
| McVol | 168.990 | ml/mol | McGowan Calculated Property |
| Inp | [1217.00; 1245.00] |
|
|
| Inp | 1235.00 | NIST | |
| Inp | 1243.00 | NIST | |
| Inp | 1238.00 | NIST | |
| Inp | 1240.00 | NIST | |
| Inp | 1238.00 | NIST | |
| Inp | 1218.10 | NIST | |
| Inp | 1237.20 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1238.00 | NIST | |
| Inp | 1220.00 | NIST | |
| Inp | 1238.00 | NIST | |
| Inp | 1234.00 | NIST | |
| Inp | 1239.00 | NIST | |
| Inp | 1238.00 | NIST | |
| Inp | 1230.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1219.00 | NIST | |
| Inp | 1217.00 | NIST | |
| Inp | 1223.00 | NIST | |
| Inp | 1217.00 | NIST | |
| Inp | 1218.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1239.00 | NIST | |
| Inp | 1237.20 | NIST | |
| Inp | 1218.00 | NIST | |
| I | [1440.00; 1494.00] |
|
|
| I | 1440.00 | NIST | |
| I | 1494.00 | NIST | |
| I | 1480.00 | NIST | |
| I | 1494.00 | NIST | |
| Tboil | 444.37 | K | Relay (1.0) Calculated Property |
| Tc | 660.30 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [391.36; 473.05] | J/mol×K | [513.22; 692.08] |
|
| Cp,gas | 391.36 | J/mol×K | 513.22 | Joback Calculated Property |
| Cp,gas | 406.64 | J/mol×K | 543.03 | Joback Calculated Property |
| Cp,gas | 421.23 | J/mol×K | 572.84 | Joback Calculated Property |
| Cp,gas | 435.15 | J/mol×K | 602.65 | Joback Calculated Property |
| Cp,gas | 448.42 | J/mol×K | 632.46 | Joback Calculated Property |
| Cp,gas | 461.04 | J/mol×K | 662.27 | Joback Calculated Property |
| Cp,gas | 473.05 | J/mol×K | 692.08 | Joback Calculated Property |
| η | [0.0001520; 0.0083479] | Pa×s | [235.98; 513.22] |
|
| η | 0.0083479 | Pa×s | 235.98 | Joback Calculated Property |
| η | 0.0024786 | Pa×s | 282.19 | Joback Calculated Property |
| η | 0.0010357 | Pa×s | 328.39 | Joback Calculated Property |
| η | 0.0005368 | Pa×s | 374.60 | Joback Calculated Property |
| η | 0.0003214 | Pa×s | 420.81 | Joback Calculated Property |
| η | 0.0002130 | Pa×s | 467.01 | Joback Calculated Property |
| η | 0.0001520 | Pa×s | 513.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to cis-3-Hexenyl isovalerate.
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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