- InChI
- InChI=1S/C14H22O2/c1-10(2)13-7-5-12(6-8-13)9-16-14(15)11(3)4/h5,11,13H,1,6-9H2,2-4H3/t13-/m1/s1
- InChI Key
- KAQYLYYVKDTFRT-CYBMUJFWSA-N
- Formula
- C14H22O2
- SMILES
- C=C(C)C1CC=C(COC(=O)C(C)C)CC1
- Molecular Weight1
- 222.32
- 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 | 0.4644 | Relay (1.0) Calculated Property | |
| ΔfG° | -45.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -390.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.488 | Crippen Calculated Property | |
| McVol | 196.100 | ml/mol | McGowan Calculated Property |
| Pc | 2001.91 | kPa | Joback Calculated Property |
| Inp | 1567.00 | NIST | |
| Tboil | 534.18 | K | Relay (1.0) Calculated Property |
| Tc | 725.14 | K | Relay (1.0) Calculated Property |
| Tfus | 249.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.685 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [517.01; 615.03] | J/mol×K | [615.82; 823.34] | 
|
| Cp,gas | 517.01 | J/mol×K | 615.82 | Joback Calculated Property |
| Cp,gas | 535.92 | J/mol×K | 650.41 | Joback Calculated Property |
| Cp,gas | 553.77 | J/mol×K | 684.99 | Joback Calculated Property |
| Cp,gas | 570.58 | J/mol×K | 719.58 | Joback Calculated Property |
| Cp,gas | 586.38 | J/mol×K | 754.17 | Joback Calculated Property |
| Cp,gas | 601.19 | J/mol×K | 788.75 | Joback Calculated Property |
| Cp,gas | 615.03 | J/mol×K | 823.34 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Perillyl isobutyrate.
Sources
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