- InChI
- InChI=1S/C13H22O3/c1-8(14)10-9(15)11-12(2,3)6-5-7-13(11,4)16-10/h8,10-11,14H,5-7H2,1-4H3/t8?,10?,11?,13-/m0/s1
- InChI Key
- WELWHPPZYFUSEF-KFLNTJEPSA-N
- Formula
- C13H22O3
- SMILES
- CC(O)C1OC2(C)CCCC(C)(C)C2C1=O
- Molecular Weight1
- 226.31
- 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 | 0.5697 | Relay (1.0) Calculated Property | |
| ΔfG° | -230.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -648.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.920 | Crippen Calculated Property | |
| McVol | 185.620 | ml/mol | McGowan Calculated Property |
| Pc | 2548.19 | kPa | Joback Calculated Property |
| Inp | [1605.00; 1645.00] |
|
|
| Inp | 1605.00 | NIST | |
| Inp | 1610.00 | NIST | |
| Inp | 1633.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Tboil | 542.36 | K | Relay (1.0) Calculated Property |
| Tc | 791.85 | K | Relay (1.0) Calculated Property |
| Tfus | 433.40 | K | Relay (1.0) Calculated Property |
| Vc | 0.663 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [575.67; 680.70] | J/mol×K | [700.78; 919.94] |
|
| Cp,gas | 575.67 | J/mol×K | 700.78 | Joback Calculated Property |
| Cp,gas | 593.93 | J/mol×K | 737.31 | Joback Calculated Property |
| Cp,gas | 611.62 | J/mol×K | 773.83 | Joback Calculated Property |
| Cp,gas | 628.94 | J/mol×K | 810.36 | Joback Calculated Property |
| Cp,gas | 646.09 | J/mol×K | 846.89 | Joback Calculated Property |
| Cp,gas | 663.28 | J/mol×K | 883.41 | Joback Calculated Property |
| Cp,gas | 680.70 | J/mol×K | 919.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-dihydro-3-oxoactinidol.
Sources
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