- InChI
- InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-15-23-18(20)16-11-13-17(14-12-16)19(21)22/h11-14H,2-10,15H2,1H3
- InChI Key
- LBXQBIXFFOGQIH-UHFFFAOYSA-N
- Formula
- C18H27NO4
- SMILES
-
CCCCCCCCCCCOC(=O)c1ccc([N+](=O
)[O-])cc1 - Molecular Weight1
- 321.41
- CAS
- 93094-34-9
- Other Names
-
- undecyl 4-nitrobenzoate
- 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.
- I : 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° | 5.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -445.35 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 50.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.35 | kJ/mol | Joback Calculated Property |
| log10WS | -6.55 | Crippen Calculated Property | |
| logPoct/wat | 5.282 | Crippen Calculated Property | |
| McVol | 265.580 | ml/mol | McGowan Calculated Property |
| Pc | 1511.67 | kPa | Joback Calculated Property |
| Inp | [2408.00; 2444.00] |
|
|
| Inp | 2408.00 | NIST | |
| Inp | 2421.00 | NIST | |
| Inp | 2435.00 | NIST | |
| Inp | 2444.00 | NIST | |
| Inp | 2443.00 | NIST | |
| Inp | 2443.00 | NIST | |
| Inp | 2408.00 | NIST | |
| I | [3185.00; 3235.00] |
|
|
| I | 3185.00 | NIST | |
| I | 3220.00 | NIST | |
| I | 3235.00 | NIST | |
| I | 3235.00 | NIST | |
| I | 3235.00 | NIST | |
| I | 3185.00 | NIST | |
| Tboil | 871.03 | K | Joback Calculated Property |
| Tc | 1085.36 | K | Joback Calculated Property |
| Tfus | 547.33 | K | Joback Calculated Property |
| Vc | 1.042 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [831.32; 905.22] | J/mol×K | [871.03; 1085.36] |
|
| Cp,gas | 831.32 | J/mol×K | 871.03 | Joback Calculated Property |
| Cp,gas | 846.26 | J/mol×K | 906.75 | Joback Calculated Property |
| Cp,gas | 860.09 | J/mol×K | 942.47 | Joback Calculated Property |
| Cp,gas | 872.86 | J/mol×K | 978.20 | Joback Calculated Property |
| Cp,gas | 884.61 | J/mol×K | 1013.92 | Joback Calculated Property |
| Cp,gas | 895.38 | J/mol×K | 1049.64 | Joback Calculated Property |
| Cp,gas | 905.22 | J/mol×K | 1085.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, undecyl ester.
Sources
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