- InChI
- InChI=1S/C14H19NO4/c1-2-3-4-5-6-11-19-14(16)12-7-9-13(10-8-12)15(17)18/h7-10H,2-6,11H2,1H3
- InChI Key
- WMUVYRILEXKYQK-UHFFFAOYSA-N
- Formula
- C14H19NO4
- SMILES
-
CCCCCCCOC(=O)c1ccc([N+](=O)[O-
])cc1 - Molecular Weight1
- 265.31
- CAS
- 14309-44-5
- Other Names
-
- Benzoic acid, 4-nitro, heptyl ester
- heptyl 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 | 0.8566 | Relay (1.0) Calculated Property | |
| ΔfG° | -28.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -409.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.722 | Crippen Calculated Property | |
| McVol | 209.220 | ml/mol | McGowan Calculated Property |
| Pc | 2088.84 | kPa | Joback Calculated Property |
| Inp | [1999.00; 2039.00] |
|
|
| Inp | 2007.00 | NIST | |
| Inp | 1999.00 | NIST | |
| Inp | 2007.00 | NIST | |
| Inp | 2018.00 | NIST | |
| Inp | 2031.00 | NIST | |
| Inp | 2039.00 | NIST | |
| Inp | 2016.00 | NIST | |
| Inp | 2007.00 | NIST | |
| Inp | 2039.00 | NIST | |
| Inp | 2016.00 | NIST | |
| I | [2771.00; 2824.00] |
|
|
| I | 2771.00 | NIST | |
| I | 2771.00 | NIST | |
| I | 2806.00 | NIST | |
| I | 2824.00 | NIST | |
| I | 2800.00 | NIST | |
| I | 2800.00 | NIST | |
| Tboil | 598.74 | K | Relay (1.0) Calculated Property |
| Tc | 836.03 | K | Relay (1.0) Calculated Property |
| Tfus | 309.19 | K | Relay (1.0) Calculated Property |
| Vc | 0.768 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [604.78; 674.02] | J/mol×K | [779.51; 1000.99] |
|
| Cp,gas | 604.78 | J/mol×K | 779.51 | Joback Calculated Property |
| Cp,gas | 618.77 | J/mol×K | 816.42 | Joback Calculated Property |
| Cp,gas | 631.73 | J/mol×K | 853.34 | Joback Calculated Property |
| Cp,gas | 643.71 | J/mol×K | 890.25 | Joback Calculated Property |
| Cp,gas | 654.73 | J/mol×K | 927.16 | Joback Calculated Property |
| Cp,gas | 664.82 | J/mol×K | 964.07 | Joback Calculated Property |
| Cp,gas | 674.02 | J/mol×K | 1000.99 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, heptyl ester.
Sources
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