- InChI
- InChI=1S/C21H22N2O8/c1-14-6-3-8-16(20(14)22(26)27)12-30-18(24)10-5-11-19(25)31-13-17-9-4-7-15(2)21(17)23(28)29/h3-4,6-9H,5,10-13H2,1-2H3
- InChI Key
- ZMVREQDZQFMVDZ-UHFFFAOYSA-N
- Formula
- C21H22N2O8
- SMILES
-
Cc1cccc(COC(=O)CCCC(=O)OCc2ccc
c(C)c2[N+](=O)[O-])c1[N+](=O)[ O-] - Molecular Weight1
- 430.41
- 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 | 1.1344 | Relay (1.0) Calculated Property | |
| ΔfG° | -84.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -621.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 64.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 127.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.077 | Crippen Calculated Property | |
| McVol | 308.950 | ml/mol | McGowan Calculated Property |
| Pc | 1579.71 | kPa | Joback Calculated Property |
| Inp | 3452.00 | NIST | |
| Tboil | 694.27 | K | Relay (1.0) Calculated Property |
| Tc | 1017.41 | K | Relay (1.0) Calculated Property |
| Tfus | 375.38 | K | Relay (1.0) Calculated Property |
| Vc | 1.092 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1002.29; 1010.40] | J/mol×K | [1209.42; 1482.07] | 
|
| Cp,gas | 1003.71 | J/mol×K | 1209.42 | Joback Calculated Property |
| Cp,gas | 1007.68 | J/mol×K | 1254.86 | Joback Calculated Property |
| Cp,gas | 1009.89 | J/mol×K | 1300.30 | Joback Calculated Property |
| Cp,gas | 1010.40 | J/mol×K | 1345.75 | Joback Calculated Property |
| Cp,gas | 1009.27 | J/mol×K | 1391.19 | Joback Calculated Property |
| Cp,gas | 1006.54 | J/mol×K | 1436.63 | Joback Calculated Property |
| Cp,gas | 1002.29 | J/mol×K | 1482.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, di(3-methyl-2-nitrobenzyl) ester.
Sources
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