- InChI
- InChI=1S/C21H36O2/c1-6-7-8-15-21(22)23-17-16-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,16H,6-10,12,14-15,17H2,1-5H3/b19-13+,20-16+
- InChI Key
- RLRVQTPROCYANT-ZMLAXJCCSA-N
- Formula
- C21H36O2
- SMILES
-
CCCCCC(=O)OCC=C(C)CCC=C(C)CCC=
C(C)C - Molecular Weight1
- 320.51
- 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 | 0.7278 | Relay (... Calculated Property | |
| ΔfG° | 107.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -596.61 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 49.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.58 | kJ/mol | Relay (... Calculated Property |
| IE | 8.05 | eV | Relay (... Calculated Property |
| log10WS | -6.04 | Relay (... Calculated Property | |
| logPoct/wat | 6.529 | Crippen Calculated Property | |
| McVol | 301.290 | ml/mol | McGowan Calculated Property |
| Pc | 1098.62 | kPa | Joback Calculated Property |
| Inp | [2181.00; 2181.00] |
|
|
| Inp | 2181.00 | NIST | |
| Inp | 2181.00 | NIST | |
| I | 2472.00 | NIST | |
| Tboil | 601.12 | K | Relay (... Calculated Property |
| Tc | 773.87 | K | Relay (... Calculated Property |
| Tfus | 234.36 | K | Relay (... Calculated Property |
| Vc | 1.075 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [896.62; 997.58] | J/mol×K | [768.29; 955.62] |
|
| Cp,gas | 896.62 | J/mol×K | 768.29 | Joback Calculated Property |
| Cp,gas | 915.56 | J/mol×K | 799.51 | Joback Calculated Property |
| Cp,gas | 933.58 | J/mol×K | 830.73 | Joback Calculated Property |
| Cp,gas | 950.73 | J/mol×K | 861.96 | Joback Calculated Property |
| Cp,gas | 967.07 | J/mol×K | 893.18 | Joback Calculated Property |
| Cp,gas | 982.67 | J/mol×K | 924.40 | Joback Calculated Property |
| Cp,gas | 997.58 | J/mol×K | 955.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Farnesyl hexanoate, (E,E)-.
Sources
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