- InChI
- InChI=1S/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15)
- InChI Key
- QHLSAVHDWSYPEP-UHFFFAOYSA-N
- Formula
- C11H12N2O3
- SMILES
- O=C1CNC(=O)C(Cc2ccc(O)cc2)N1
- Molecular Weight1
- 220.22
- CAS
- 5845-66-9
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- 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 | 0.7187 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5531.20 ± 0.40 | kJ/mol | NIST |
| ΔfG° | -45.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -364.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 123.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.451 | Crippen Calculated Property | |
| McVol | 160.200 | ml/mol | McGowan Calculated Property |
| Pc | 4634.00 | kPa | Joback Calculated Property |
| Tboil | 623.84 | K | Relay (1.0) Calculated Property |
| Tc | 955.19 | K | Relay (1.0) Calculated Property |
| Tfus | 450.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.549 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [485.59; 552.34] | J/mol×K | [810.67; 1092.30] | 
|
| Cp,gas | 485.59 | J/mol×K | 810.67 | Joback Calculated Property |
| Cp,gas | 500.52 | J/mol×K | 857.61 | Joback Calculated Property |
| Cp,gas | 513.92 | J/mol×K | 904.55 | Joback Calculated Property |
| Cp,gas | 525.81 | J/mol×K | 951.48 | Joback Calculated Property |
| Cp,gas | 536.18 | J/mol×K | 998.42 | Joback Calculated Property |
| Cp,gas | 545.02 | J/mol×K | 1045.36 | Joback Calculated Property |
| Cp,gas | 552.34 | J/mol×K | 1092.30 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-((4-Hydroxyphenyl)-methyl)-2,5-piperazinedione.
Sources
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