- InChI
- InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-
- InChI Key
- ZSBOMYJPSRFZAL-RAXLEYEMSA-N
- Formula
- C14H24O2
- SMILES
- CCCC(=O)OCC=C(C)CCC=C(C)C
- Molecular Weight1
- 224.34
- CAS
- 999-40-6
- Other Names
-
- Neryl butanoate
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -23.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -362.23 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.99 | kJ/mol | Joback Calculated Property |
| log10WS | -4.25 | Crippen Calculated Property | |
| logPoct/wat | 4.022 | Crippen Calculated Property | |
| McVol | 206.960 | ml/mol | McGowan Calculated Property |
| Pc | 1733.22 | kPa | Joback Calculated Property |
| Inp | [1498.00; 1519.00] |
|
|
| Inp | 1519.00 | NIST | |
| Inp | 1498.00 | NIST | |
| Inp | 1514.00 | NIST | |
| Inp | 1519.00 | NIST | |
| Inp | 1519.00 | NIST | |
| Inp | 1498.00 | NIST | |
| I | [1828.00; 1868.00] |
|
|
| I | 1868.00 | NIST | |
| I | 1828.00 | NIST | |
| I | 1857.00 | NIST | |
| I | 1858.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1868.00 | NIST | |
| I | 1828.00 | NIST | |
| Tboil | 604.09 | K | Joback Calculated Property |
| Tc | 789.66 | K | Joback Calculated Property |
| Tfus | 281.62 | K | Joback Calculated Property |
| Vc | 0.805 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [527.13; 614.97] | J/mol×K | [604.09; 789.66] |
|
| Cp,gas | 527.13 | J/mol×K | 604.09 | Joback Calculated Property |
| Cp,gas | 543.66 | J/mol×K | 635.02 | Joback Calculated Property |
| Cp,gas | 559.39 | J/mol×K | 665.95 | Joback Calculated Property |
| Cp,gas | 574.35 | J/mol×K | 696.87 | Joback Calculated Property |
| Cp,gas | 588.58 | J/mol×K | 727.80 | Joback Calculated Property |
| Cp,gas | 602.10 | J/mol×K | 758.73 | Joback Calculated Property |
| Cp,gas | 614.97 | J/mol×K | 789.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Neryl butyrate.
Sources
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