- InChI
- InChI=1S/C20H32O2/c1-13(2)10-19(21)22-12-14(3)11-17-8-6-15(4)18-9-7-16(5)20(17)18/h11,13,15,17-18H,6-10,12H2,1-5H3/b14-11+
- InChI Key
- QFANMAOKAWEBQA-SDNWHVSQSA-N
- Formula
- C20H32O2
- SMILES
-
CC(=CC1CCC(C)C2CCC(C)=C12)COC(
=O)CC(C)C - Molecular Weight1
- 304.47
- CAS
- 101527-75-7
- 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.
- 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 | 0.5694 | Relay (1.0) Calculated Property | |
| ΔfG° | 41.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -499.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.295 | Crippen Calculated Property | |
| McVol | 269.780 | ml/mol | McGowan Calculated Property |
| Pc | 1352.64 | kPa | Joback Calculated Property |
| Inp | [1984.00; 2058.40] |
|
|
| Inp | 2058.40 | NIST | |
| Inp | 1984.00 | NIST | |
| Inp | 2058.40 | NIST | |
| Inp | 1984.00 | NIST | |
| Tboil | 594.81 | K | Relay (1.0) Calculated Property |
| Tc | 825.00 | K | Relay (1.0) Calculated Property |
| Tfus | 319.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.939 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [844.66; 952.35] | J/mol×K | [767.63; 975.63] |
|
| Cp,gas | 844.66 | J/mol×K | 767.63 | Joback Calculated Property |
| Cp,gas | 865.58 | J/mol×K | 802.30 | Joback Calculated Property |
| Cp,gas | 885.23 | J/mol×K | 836.96 | Joback Calculated Property |
| Cp,gas | 903.67 | J/mol×K | 871.63 | Joback Calculated Property |
| Cp,gas | 920.96 | J/mol×K | 906.29 | Joback Calculated Property |
| Cp,gas | 937.17 | J/mol×K | 940.96 | Joback Calculated Property |
| Cp,gas | 952.35 | J/mol×K | 975.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to cis-Valerenyl isovalerate.
Sources
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