- InChI
- InChI=1S/C13H17NO3/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
- InChI Key
- DFMLULIEUUXXSA-UHFFFAOYSA-N
- Formula
- C13H17NO3
- SMILES
- CCCC(NC)C(=O)c1ccc2c(c1)OCO2
- Molecular Weight1
- 235.28
- CAS
- 698963-77-8
- 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 | 0.6619 | Relay (1.0) Calculated Property | |
| ΔfG° | 5.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -364.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.986 | Crippen Calculated Property | |
| McVol | 182.700 | ml/mol | McGowan Calculated Property |
| Pc | 2668.02 | kPa | Joback Calculated Property |
| Inp | [1887.80; 1887.80] |
|
|
| Inp | 1887.80 | NIST | |
| Inp | 1887.80 | NIST | |
| Tboil | 594.55 | K | Relay (1.0) Calculated Property |
| Tc | 832.88 | K | Relay (1.0) Calculated Property |
| Tfus | 365.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.677 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [513.03; 584.69] | J/mol×K | [702.39; 922.56] |
|
| Cp,gas | 513.03 | J/mol×K | 702.39 | Joback Calculated Property |
| Cp,gas | 527.11 | J/mol×K | 739.09 | Joback Calculated Property |
| Cp,gas | 540.25 | J/mol×K | 775.78 | Joback Calculated Property |
| Cp,gas | 552.50 | J/mol×K | 812.48 | Joback Calculated Property |
| Cp,gas | 563.95 | J/mol×K | 849.17 | Joback Calculated Property |
| Cp,gas | 574.66 | J/mol×K | 885.87 | Joback Calculated Property |
| Cp,gas | 584.69 | J/mol×K | 922.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pentylone.
Sources
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