- InChI
- InChI=1S/C21H23NO3/c1-21(2,16-8-6-5-7-9-16)17-10-12-18(13-11-17)25-20(24)15-14-19(23)22(3)4/h5-15H,1-4H3/b15-14+
- InChI Key
- DTHOVJNLXLMMPO-CCEZHUSRSA-N
- Formula
- C21H23NO3
- SMILES
-
CN(C)C(=O)C=CC(=O)Oc1ccc(C(C)(
C)c2ccccc2)cc1 - Molecular Weight1
- 337.41
- 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 | 0.7648 | Relay (1.0) Calculated Property | |
| ΔfG° | 172.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -328.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.562 | Crippen Calculated Property | |
| McVol | 273.920 | ml/mol | McGowan Calculated Property |
| Pc | 1723.16 | kPa | Joback Calculated Property |
| Inp | 3066.00 | NIST | |
| Tboil | 634.26 | K | Relay (1.0) Calculated Property |
| Tc | 932.85 | K | Relay (1.0) Calculated Property |
| Tfus | 387.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.962 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [826.79; 901.23] | J/mol×K | [881.75; 1117.77] | 
|
| Cp,gas | 826.79 | J/mol×K | 881.75 | Joback Calculated Property |
| Cp,gas | 841.64 | J/mol×K | 921.09 | Joback Calculated Property |
| Cp,gas | 855.34 | J/mol×K | 960.42 | Joback Calculated Property |
| Cp,gas | 868.02 | J/mol×K | 999.76 | Joback Calculated Property |
| Cp,gas | 879.82 | J/mol×K | 1039.09 | Joback Calculated Property |
| Cp,gas | 890.84 | J/mol×K | 1078.43 | Joback Calculated Property |
| Cp,gas | 901.23 | J/mol×K | 1117.77 | Joback Calculated Property |
Similar Compounds
Sources
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