- InChI
- InChI=1S/C16H21NO6/c1-12(2)10-22-15(18)4-3-5-16(19)23-11-13-6-8-14(9-7-13)17(20)21/h6-9,12H,3-5,10-11H2,1-2H3
- InChI Key
- QLFMNCOMEZDBCX-UHFFFAOYSA-N
- Formula
- C16H21NO6
- SMILES
-
CC(C)COC(=O)CCCC(=O)OCc1ccc([N
+](=O)[O-])cc1 - Molecular Weight1
- 323.34
- 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° | -248.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -654.15 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 44.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.66 | kJ/mol | Joback Calculated Property |
| log10WS | -4.25 | Crippen Calculated Property | |
| logPoct/wat | 3.007 | Crippen Calculated Property | |
| McVol | 244.840 | ml/mol | McGowan Calculated Property |
| Pc | 1848.33 | kPa | Joback Calculated Property |
| Inp | [2494.00; 2494.00] |
|
|
| Inp | 2494.00 | NIST | |
| Inp | 2494.00 | NIST | |
| Tboil | 901.12 | K | Joback Calculated Property |
| Tc | 1126.06 | K | Joback Calculated Property |
| Tfus | 581.95 | K | Joback Calculated Property |
| Vc | 0.948 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [755.49; 810.87] | J/mol×K | [901.12; 1126.06] |
|
| Cp,gas | 755.49 | J/mol×K | 901.12 | Joback Calculated Property |
| Cp,gas | 767.68 | J/mol×K | 938.61 | Joback Calculated Property |
| Cp,gas | 778.65 | J/mol×K | 976.10 | Joback Calculated Property |
| Cp,gas | 788.44 | J/mol×K | 1013.59 | Joback Calculated Property |
| Cp,gas | 797.05 | J/mol×K | 1051.08 | Joback Calculated Property |
| Cp,gas | 804.52 | J/mol×K | 1088.57 | Joback Calculated Property |
| Cp,gas | 810.87 | J/mol×K | 1126.06 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, isobutyl 4-nitrobenzyl ester.
Sources
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