- InChI
- InChI=1S/C17H21NO4/c1-4-5-6-16(11-13(2)3)22-17(19)12-14-7-9-15(10-8-14)18(20)21/h7-10,13,16H,4,11-12H2,1-3H3
- InChI Key
- ASAYLLCDIXXUSW-UHFFFAOYSA-N
- Formula
- C17H21NO4
- SMILES
-
CCC#CC(CC(C)C)OC(=O)Cc1ccc([N+
](=O)[O-])cc1 - Molecular Weight1
- 303.35
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 194.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -162.97 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.50 | kJ/mol | Joback Calculated Property |
| log10WS | -5.22 | Crippen Calculated Property | |
| logPoct/wat | 3.509 | Crippen Calculated Property | |
| McVol | 242.890 | ml/mol | McGowan Calculated Property |
| Pc | 1890.36 | kPa | Joback Calculated Property |
| Inp | [2236.00; 2236.00] |
|
|
| Inp | 2236.00 | NIST | |
| Inp | 2236.00 | NIST | |
| Tboil | 856.27 | K | Joback Calculated Property |
| Tc | 1095.10 | K | Joback Calculated Property |
| Tfus | 612.16 | K | Joback Calculated Property |
| Vc | 0.935 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [721.89; 791.24] | J/mol×K | [856.27; 1095.10] |
|
| Cp,gas | 721.89 | J/mol×K | 856.27 | Joback Calculated Property |
| Cp,gas | 736.38 | J/mol×K | 896.07 | Joback Calculated Property |
| Cp,gas | 749.64 | J/mol×K | 935.88 | Joback Calculated Property |
| Cp,gas | 761.71 | J/mol×K | 975.68 | Joback Calculated Property |
| Cp,gas | 772.63 | J/mol×K | 1015.49 | Joback Calculated Property |
| Cp,gas | 782.46 | J/mol×K | 1055.29 | Joback Calculated Property |
| Cp,gas | 791.24 | J/mol×K | 1095.10 | Joback Calculated Property |
Similar Compounds
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Sources
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