- InChI
- InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-
- InChI Key
- ARVSCQUZFFSNKF-QINSGFPZSA-N
- Formula
- C16H28O2
- SMILES
- CCCCCC(=O)OCC=C(C)CCC=C(C)C
- Molecular Weight1
- 252.39
- CAS
- 68310-59-8
- 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° | -6.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -403.51 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.44 | kJ/mol | Joback Calculated Property |
| log10WS | -5.09 | Crippen Calculated Property | |
| logPoct/wat | 4.803 | Crippen Calculated Property | |
| McVol | 235.140 | ml/mol | McGowan Calculated Property |
| Pc | 1486.14 | kPa | Joback Calculated Property |
| Inp | [1709.00; 1732.10] |
|
|
| Inp | 1732.10 | NIST | |
| Inp | 1709.00 | NIST | |
| Inp | 1709.00 | NIST | |
| Inp | 1732.10 | NIST | |
| I | [2021.00; 2038.00] |
|
|
| I | 2031.00 | NIST | |
| I | 2033.00 | NIST | |
| I | 2038.00 | NIST | |
| I | 2021.00 | NIST | |
| I | 2033.00 | NIST | |
| I | 2031.00 | NIST | |
| I | 2021.00 | NIST | |
| I | 2038.00 | NIST | |
| Tboil | 649.85 | K | Joback Calculated Property |
| Tc | 832.31 | K | Joback Calculated Property |
| Tfus | 304.16 | K | Joback Calculated Property |
| Vc | 0.917 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [633.54; 726.35] | J/mol×K | [649.85; 832.31] |
|
| Cp,gas | 633.54 | J/mol×K | 649.85 | Joback Calculated Property |
| Cp,gas | 650.98 | J/mol×K | 680.26 | Joback Calculated Property |
| Cp,gas | 667.59 | J/mol×K | 710.67 | Joback Calculated Property |
| Cp,gas | 683.39 | J/mol×K | 741.08 | Joback Calculated Property |
| Cp,gas | 698.43 | J/mol×K | 771.49 | Joback Calculated Property |
| Cp,gas | 712.73 | J/mol×K | 801.90 | Joback Calculated Property |
| Cp,gas | 726.35 | J/mol×K | 832.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Neryl hexanoate.
Sources
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