- InChI
- InChI=1S/C20H21NO6/c1-14(2)13-27-20(23)17-9-5-4-8-16(17)19(22)26-12-11-15-7-3-6-10-18(15)21(24)25/h3-10,14H,11-13H2,1-2H3
- InChI Key
- QTVDSHLPBUGLFZ-UHFFFAOYSA-N
- Formula
- C20H21NO6
- SMILES
-
CC(C)COC(=O)c1ccccc1C(=O)OCCc1
ccccc1[N+](=O)[O-] - Molecular Weight1
- 371.38
- 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 | 0.9751 | Relay (1.0) Calculated Property | |
| ΔfG° | -111.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -596.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.807 | Crippen Calculated Property | |
| McVol | 277.440 | ml/mol | McGowan Calculated Property |
| Pc | 1744.82 | kPa | Joback Calculated Property |
| Inp | 2797.00 | NIST | |
| Tboil | 679.48 | K | Relay (1.0) Calculated Property |
| Tc | 961.25 | K | Relay (1.0) Calculated Property |
| Tfus | 310.39 | K | Relay (1.0) Calculated Property |
| Vc | 1.000 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [876.34; 914.43] | J/mol×K | [1024.30; 1271.22] | 
|
| Cp,gas | 876.34 | J/mol×K | 1024.30 | Joback Calculated Property |
| Cp,gas | 886.19 | J/mol×K | 1065.45 | Joback Calculated Property |
| Cp,gas | 894.56 | J/mol×K | 1106.61 | Joback Calculated Property |
| Cp,gas | 901.53 | J/mol×K | 1147.76 | Joback Calculated Property |
| Cp,gas | 907.13 | J/mol×K | 1188.91 | Joback Calculated Property |
| Cp,gas | 911.41 | J/mol×K | 1230.07 | Joback Calculated Property |
| Cp,gas | 914.43 | J/mol×K | 1271.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phthalic acid, isobutyl 2-(2-nitrophenyl)ethyl ester.
Sources
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