- InChI
- InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3
- InChI Key
- TVGPYTOYKLZBPA-UHFFFAOYSA-N
- Formula
- C15H24O2
- SMILES
- CC(C)CC(=O)OCC1=CCC2CC1C2(C)C
- Molecular Weight1
- 236.35
- CAS
- 33900-84-4
- 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 | 0.5088 | Relay (1.0) Calculated Property | |
| ΔfG° | -44.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -460.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.568 | Crippen Calculated Property | |
| McVol | 203.630 | ml/mol | McGowan Calculated Property |
| Pc | 1913.58 | kPa | Joback Calculated Property |
| Inp | [1521.00; 1555.00] |
|
|
| Inp | 1555.00 | NIST | |
| Inp | 1552.10 | NIST | |
| Inp | 1532.00 | NIST | |
| Inp | 1521.00 | NIST | |
| Inp | 1552.10 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1535.00 | NIST | |
| I | [1855.00; 1855.00] |
|
|
| I | 1855.00 | NIST | |
| I | 1855.00 | NIST | |
| Tboil | 518.92 | K | Relay (1.0) Calculated Property |
| Tc | 784.84 | K | Relay (1.0) Calculated Property |
| Tfus | 294.80 | K | Relay (1.0) Calculated Property |
| Vc | 0.714 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [573.06; 673.69] | J/mol×K | [635.91; 840.83] |
|
| Cp,gas | 573.06 | J/mol×K | 635.91 | Joback Calculated Property |
| Cp,gas | 591.81 | J/mol×K | 670.06 | Joback Calculated Property |
| Cp,gas | 609.60 | J/mol×K | 704.22 | Joback Calculated Property |
| Cp,gas | 626.56 | J/mol×K | 738.37 | Joback Calculated Property |
| Cp,gas | 642.81 | J/mol×K | 772.52 | Joback Calculated Property |
| Cp,gas | 658.48 | J/mol×K | 806.67 | Joback Calculated Property |
| Cp,gas | 673.69 | J/mol×K | 840.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to myrtenyl 3-methylbutanoate.
Sources
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