- InChI
- InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-9-14-22-17(19)15-10-12-16(13-11-15)18(20)21/h10-13H,2-9,14H2,1H3
- InChI Key
- XRQVVCKJAIGRHJ-UHFFFAOYSA-N
- Formula
- C17H25NO4
- SMILES
-
CCCCCCCCCCOC(=O)c1ccc([N+](=O)
[O-])cc1 - Molecular Weight1
- 307.38
- CAS
- 6500-30-7
- Other Names
-
- decyl 4-nitrobenzoate
- 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.
- 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 |
|---|---|---|---|
| ω | 0.9753 | Relay (1.0) Calculated Property | |
| ΔfG° | -3.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -478.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.892 | Crippen Calculated Property | |
| McVol | 251.490 | ml/mol | McGowan Calculated Property |
| Pc | 1631.17 | kPa | Joback Calculated Property |
| Inp | [2299.00; 2342.00] |
|
|
| Inp | 2299.00 | NIST | |
| Inp | 2308.00 | NIST | |
| Inp | 2321.00 | NIST | |
| Inp | 2333.00 | NIST | |
| Inp | 2342.00 | NIST | |
| Inp | 2333.00 | NIST | |
| Inp | 2299.00 | NIST | |
| Inp | 2333.00 | NIST | |
| I | [3082.00; 3131.00] |
|
|
| I | 3082.00 | NIST | |
| I | 3117.00 | NIST | |
| I | 3131.00 | NIST | |
| I | 3130.00 | NIST | |
| I | 3082.00 | NIST | |
| I | 3130.00 | NIST | |
| Tboil | 620.81 | K | Relay (1.0) Calculated Property |
| Tc | 862.60 | K | Relay (1.0) Calculated Property |
| Tfus | 312.99 | K | Relay (1.0) Calculated Property |
| Vc | 0.933 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [773.35; 846.35] | J/mol×K | [848.15; 1063.31] |
|
| Cp,gas | 773.35 | J/mol×K | 848.15 | Joback Calculated Property |
| Cp,gas | 788.10 | J/mol×K | 884.01 | Joback Calculated Property |
| Cp,gas | 801.75 | J/mol×K | 919.87 | Joback Calculated Property |
| Cp,gas | 814.37 | J/mol×K | 955.73 | Joback Calculated Property |
| Cp,gas | 825.98 | J/mol×K | 991.59 | Joback Calculated Property |
| Cp,gas | 836.62 | J/mol×K | 1027.45 | Joback Calculated Property |
| Cp,gas | 846.35 | J/mol×K | 1063.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, decyl ester.
Sources
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