- InChI
- InChI=1S/C18H17NO6/c1-2-11-24-17(20)15-5-3-4-6-16(15)18(21)25-12-13-7-9-14(10-8-13)19(22)23/h3-10H,2,11-12H2,1H3
- InChI Key
- YYUQICONHZODBX-UHFFFAOYSA-N
- Formula
- C18H17NO6
- SMILES
-
CCCOC(=O)c1ccccc1C(=O)OCc1ccc(
[N+](=O)[O-])cc1 - Molecular Weight1
- 343.33
- 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 | 0.9356 | Relay (1.0) Calculated Property | |
| ΔfG° | -126.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -536.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.92 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.519 | Crippen Calculated Property | |
| McVol | 249.260 | ml/mol | McGowan Calculated Property |
| Pc | 2047.46 | kPa | Joback Calculated Property |
| Inp | [3140.00; 3140.00] |
|
|
| Inp | 3140.00 | NIST | |
| Inp | 3140.00 | NIST | |
| Tboil | 662.15 | K | Relay (1.0) Calculated Property |
| Tc | 947.06 | K | Relay (1.0) Calculated Property |
| Tfus | 308.19 | K | Relay (1.0) Calculated Property |
| Vc | 0.899 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [760.93; 799.77] | J/mol×K | [978.98; 1226.15] |
|
| Cp,gas | 760.93 | J/mol×K | 978.98 | Joback Calculated Property |
| Cp,gas | 770.73 | J/mol×K | 1020.17 | Joback Calculated Property |
| Cp,gas | 779.14 | J/mol×K | 1061.37 | Joback Calculated Property |
| Cp,gas | 786.21 | J/mol×K | 1102.56 | Joback Calculated Property |
| Cp,gas | 791.98 | J/mol×K | 1143.76 | Joback Calculated Property |
| Cp,gas | 796.49 | J/mol×K | 1184.95 | Joback Calculated Property |
| Cp,gas | 799.77 | J/mol×K | 1226.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phthalic acid, 4-nitrobenzyl propyl ester.
Sources
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