- InChI
- InChI=1S/C21H23NO6/c1-2-3-4-5-6-14-27-20(23)16-8-7-9-17(15-16)21(24)28-19-12-10-18(11-13-19)22(25)26/h7-13,15H,2-6,14H2,1H3
- InChI Key
- URCIIXVSRBXXES-UHFFFAOYSA-N
- Formula
- C21H23NO6
- SMILES
-
CCCCCCCOC(=O)c1cccc(C(=O)Oc2cc
c([N+](=O)[O-])cc2)c1 - Molecular Weight1
- 385.41
- 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° | -100.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -527.01 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 54.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.12 | kJ/mol | Joback Calculated Property |
| log10WS | -6.96 | Crippen Calculated Property | |
| logPoct/wat | 4.941 | Crippen Calculated Property | |
| McVol | 291.530 | ml/mol | McGowan Calculated Property |
| Pc | 1602.56 | kPa | Joback Calculated Property |
| Inp | [3292.00; 3292.00] |
|
|
| Inp | 3292.00 | NIST | |
| Inp | 3292.00 | NIST | |
| Tboil | 1047.62 | K | Joback Calculated Property |
| Tc | 1292.43 | K | Joback Calculated Property |
| Tfus | 692.24 | K | Joback Calculated Property |
| Vc | 1.125 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [934.26; 972.66] | J/mol×K | [1047.62; 1292.43] |
|
| Cp,gas | 934.26 | J/mol×K | 1047.62 | Joback Calculated Property |
| Cp,gas | 944.10 | J/mol×K | 1088.42 | Joback Calculated Property |
| Cp,gas | 952.50 | J/mol×K | 1129.22 | Joback Calculated Property |
| Cp,gas | 959.49 | J/mol×K | 1170.03 | Joback Calculated Property |
| Cp,gas | 965.15 | J/mol×K | 1210.83 | Joback Calculated Property |
| Cp,gas | 969.52 | J/mol×K | 1251.63 | Joback Calculated Property |
| Cp,gas | 972.66 | J/mol×K | 1292.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, heptyl 4-nitrophenyl ester.
Sources
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