- InChI
- InChI=1S/C16H26O2/c1-5-11(2)8-15(17)18-10-12-6-7-13-9-14(12)16(13,3)4/h6,11,13-14H,5,7-10H2,1-4H3
- InChI Key
- AMMGLFBUAHGYBC-UHFFFAOYSA-N
- Formula
- C16H26O2
- SMILES
- CCC(C)CC(=O)OCC1=CCC2CC1C2(C)C
- Molecular Weight1
- 250.38
- 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 | 0.5327 | Relay (1.0) Calculated Property | |
| ΔfG° | -35.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -487.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.958 | Crippen Calculated Property | |
| McVol | 217.720 | ml/mol | McGowan Calculated Property |
| Pc | 1762.45 | kPa | Joback Calculated Property |
| Inp | [1673.70; 1673.70] |
|
|
| Inp | 1673.70 | NIST | |
| Inp | 1673.70 | NIST | |
| Tboil | 540.17 | K | Relay (1.0) Calculated Property |
| Tc | 798.09 | K | Relay (1.0) Calculated Property |
| Tfus | 287.11 | K | Relay (1.0) Calculated Property |
| Vc | 0.759 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [627.20; 730.61] | J/mol×K | [658.79; 860.90] |
|
| Cp,gas | 627.20 | J/mol×K | 658.79 | Joback Calculated Property |
| Cp,gas | 646.32 | J/mol×K | 692.48 | Joback Calculated Property |
| Cp,gas | 664.53 | J/mol×K | 726.16 | Joback Calculated Property |
| Cp,gas | 681.94 | J/mol×K | 759.85 | Joback Calculated Property |
| Cp,gas | 698.68 | J/mol×K | 793.53 | Joback Calculated Property |
| Cp,gas | 714.86 | J/mol×K | 827.22 | Joback Calculated Property |
| Cp,gas | 730.61 | J/mol×K | 860.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Myrtenyl 3-methylvalerate.
Sources
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