- InChI
- InChI=1S/C14H15NO4/c1-3-5-13(4-2)19-14(16)10-11-6-8-12(9-7-11)15(17)18/h6-9,13H,4,10H2,1-2H3
- InChI Key
- CWTZQCPCVHRDLA-UHFFFAOYSA-N
- Formula
- C14H15NO4
- SMILES
-
CC#CC(CC)OC(=O)Cc1ccc([N+](=O)
[O-])cc1 - Molecular Weight1
- 261.27
- 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° | 171.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -95.77 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 39.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.21 | kJ/mol | Joback Calculated Property |
| log10WS | -4.21 | Crippen Calculated Property | |
| logPoct/wat | 2.482 | Crippen Calculated Property | |
| McVol | 200.620 | ml/mol | McGowan Calculated Property |
| Pc | 2450.74 | kPa | Joback Calculated Property |
| Inp | [2061.00; 2061.00] |
|
|
| Inp | 2061.00 | NIST | |
| Inp | 2061.00 | NIST | |
| Tboil | 788.07 | K | Joback Calculated Property |
| Tc | 1035.55 | K | Joback Calculated Property |
| Tfus | 593.35 | K | Joback Calculated Property |
| Vc | 0.773 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [555.31; 620.22] | J/mol×K | [788.07; 1035.55] |
|
| Cp,gas | 555.31 | J/mol×K | 788.07 | Joback Calculated Property |
| Cp,gas | 568.86 | J/mol×K | 829.32 | Joback Calculated Property |
| Cp,gas | 581.27 | J/mol×K | 870.56 | Joback Calculated Property |
| Cp,gas | 592.57 | J/mol×K | 911.81 | Joback Calculated Property |
| Cp,gas | 602.81 | J/mol×K | 953.06 | Joback Calculated Property |
| Cp,gas | 612.01 | J/mol×K | 994.30 | Joback Calculated Property |
| Cp,gas | 620.22 | J/mol×K | 1035.55 | Joback Calculated Property |
Similar Compounds
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Sources
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