- InChI
- InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-
- InChI Key
- OGJYXQFXLSCKTP-LCYFTJDESA-N
- Formula
- C14H24O2
- SMILES
- CC(C)=CCCC(C)=CCOC(=O)C(C)C
- Molecular Weight1
- 224.34
- CAS
- 2345-24-6
- Other Names
-
- Neryl isobutyrate
- neryl 2-methylpropanoate
- 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° | -26.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -367.51 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.60 | kJ/mol | Joback Calculated Property |
| log10WS | -4.01 | Crippen Calculated Property | |
| logPoct/wat | 3.878 | Crippen Calculated Property | |
| McVol | 206.960 | ml/mol | McGowan Calculated Property |
| Pc | 1744.82 | kPa | Joback Calculated Property |
| Inp | [1469.00; 1515.00] |
|
|
| Inp | Outlier 1515.00 | NIST | |
| Inp | 1479.00 | NIST | |
| Inp | 1469.00 | NIST | |
| Inp | 1469.00 | NIST | |
| Inp | 1469.00 | NIST | |
| Inp | 1475.00 | NIST | |
| Inp | 1469.00 | NIST | |
| Inp | 1485.00 | NIST | |
| Inp | 1484.00 | NIST | |
| Inp | 1486.60 | NIST | |
| Inp | 1476.00 | NIST | |
| Inp | 1482.00 | NIST | |
| Inp | 1491.00 | NIST | |
| Inp | 1474.00 | NIST | |
| Inp | 1476.00 | NIST | |
| Inp | 1486.60 | NIST | |
| I | [1761.00; 1821.00] |
|
|
| I | 1790.00 | NIST | |
| I | Outlier 1821.00 | NIST | |
| I | 1780.00 | NIST | |
| I | 1780.00 | NIST | |
| I | 1780.00 | NIST | |
| I | 1766.00 | NIST | |
| I | 1769.00 | NIST | |
| I | 1772.00 | NIST | |
| I | 1761.00 | NIST | |
| I | Outlier 1821.00 | NIST | |
| I | 1790.00 | NIST | |
| I | 1766.00 | NIST | |
| I | 1780.00 | NIST | |
| Tboil | 603.65 | K | Joback Calculated Property |
| Tc | 792.58 | K | Joback Calculated Property |
| Tfus | 266.62 | K | Joback Calculated Property |
| Vc | 0.799 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [527.51; 616.90] | J/mol×K | [603.65; 792.58] |
|
| Cp,gas | 527.51 | J/mol×K | 603.65 | Joback Calculated Property |
| Cp,gas | 544.38 | J/mol×K | 635.14 | Joback Calculated Property |
| Cp,gas | 560.42 | J/mol×K | 666.63 | Joback Calculated Property |
| Cp,gas | 575.66 | J/mol×K | 698.11 | Joback Calculated Property |
| Cp,gas | 590.12 | J/mol×K | 729.60 | Joback Calculated Property |
| Cp,gas | 603.86 | J/mol×K | 761.09 | Joback Calculated Property |
| Cp,gas | 616.90 | J/mol×K | 792.58 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Neryl isobutanoate.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.