- InChI
- InChI=1S/C9H16O2/c1-3-4-6-9(2)7-5-8(10)11-9/h3-7H2,1-2H3
- InChI Key
- ACJKPCSUVDMEPW-UHFFFAOYSA-N
- Formula
- C9H16O2
- SMILES
- CCCCC1(C)CCC(=O)O1
- Molecular Weight1
- 156.22
- 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 | 0.4758 | Relay (1.0) Calculated Property | |
| ΔfG° | -152.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -495.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.272 | Crippen Calculated Property | |
| McVol | 134.250 | ml/mol | McGowan Calculated Property |
| Pc | 2982.79 | kPa | Joback Calculated Property |
| Inp | [1252.00; 1252.00] |
|
|
| Inp | 1252.00 | NIST | |
| Inp | 1252.00 | NIST | |
| I | [1862.00; 1862.00] |
|
|
| I | 1862.00 | NIST | |
| I | 1862.00 | NIST | |
| Tboil | 525.35 | K | Relay (1.0) Calculated Property |
| Tc | 688.54 | K | Relay (1.0) Calculated Property |
| Tfus | 219.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.497 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [322.89; 408.53] | J/mol×K | [515.61; 731.94] |
|
| Cp,gas | 322.89 | J/mol×K | 515.61 | Joback Calculated Property |
| Cp,gas | 339.16 | J/mol×K | 551.66 | Joback Calculated Property |
| Cp,gas | 354.51 | J/mol×K | 587.72 | Joback Calculated Property |
| Cp,gas | 369.04 | J/mol×K | 623.77 | Joback Calculated Property |
| Cp,gas | 382.83 | J/mol×K | 659.83 | Joback Calculated Property |
| Cp,gas | 395.96 | J/mol×K | 695.88 | Joback Calculated Property |
| Cp,gas | 408.53 | J/mol×K | 731.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Methyl-4-octanolide.
Sources
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