- InChI
- InChI=1S/C18H21NO4/c1-13(2)5-10-17(11-14(3)4)23-18(20)12-15-6-8-16(9-7-15)19(21)22/h6-9,14,17H,1,11-12H2,2-4H3
- InChI Key
- WSVRONZAOIKFHC-UHFFFAOYSA-N
- Formula
- C18H21NO4
- SMILES
-
C=C(C)C#CC(CC(C)C)OC(=O)Cc1ccc
([N+](=O)[O-])cc1 - Molecular Weight1
- 315.36
- 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° | 282.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -67.97 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.13 | kJ/mol | Joback Calculated Property |
| log10WS | -5.49 | Crippen Calculated Property | |
| logPoct/wat | 3.675 | Crippen Calculated Property | |
| McVol | 252.680 | ml/mol | McGowan Calculated Property |
| Pc | 1812.32 | kPa | Joback Calculated Property |
| Inp | 2284.00 | NIST | |
| Tboil | 875.71 | K | Joback Calculated Property |
| Tc | 1117.79 | K | Joback Calculated Property |
| Tfus | 607.71 | K | Joback Calculated Property |
| Vc | 0.974 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [750.97; 819.91] | J/mol×K | [875.71; 1117.79] | 
|
| Cp,gas | 750.97 | J/mol×K | 875.71 | Joback Calculated Property |
| Cp,gas | 765.32 | J/mol×K | 916.06 | Joback Calculated Property |
| Cp,gas | 778.45 | J/mol×K | 956.40 | Joback Calculated Property |
| Cp,gas | 790.41 | J/mol×K | 996.75 | Joback Calculated Property |
| Cp,gas | 801.26 | J/mol×K | 1037.10 | Joback Calculated Property |
| Cp,gas | 811.08 | J/mol×K | 1077.45 | Joback Calculated Property |
| Cp,gas | 819.91 | J/mol×K | 1117.79 | Joback Calculated Property |
Similar Compounds
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Sources
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