- InChI
- InChI=1S/C11H13NO4/c1-2-3-7-16-11(13)9-5-4-6-10(8-9)12(14)15/h4-6,8H,2-3,7H2,1H3
- InChI Key
- ZJNPXOPNHRBFIP-UHFFFAOYSA-N
- Formula
- C11H13NO4
- SMILES
-
CCCCOC(=O)c1cccc([N+](=O)[O-])
c1 - Molecular Weight1
- 223.23
- CAS
- 6268-25-3
- Other Names
-
- Benzoic acid, 3-nitro-, butyl ester
- n-Butyl 3-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.
- 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° | -53.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -300.87 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.77 | kJ/mol | Joback Calculated Property |
| log10WS | -3.62 | Crippen Calculated Property | |
| logPoct/wat | 2.552 | Crippen Calculated Property | |
| McVol | 166.950 | ml/mol | McGowan Calculated Property |
| Pc | 2770.08 | kPa | Joback Calculated Property |
| Inp | 1766.00 | NIST | |
| Tboil | 710.87 | K | Joback Calculated Property |
| Tc | 943.55 | K | Joback Calculated Property |
| Tfus | 468.44 | K | Joback Calculated Property |
| Vc | 0.649 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [445.69; 508.44] | J/mol×K | [710.87; 943.55] | 
|
| Cp,gas | 445.69 | J/mol×K | 710.87 | Joback Calculated Property |
| Cp,gas | 458.43 | J/mol×K | 749.65 | Joback Calculated Property |
| Cp,gas | 470.23 | J/mol×K | 788.43 | Joback Calculated Property |
| Cp,gas | 481.10 | J/mol×K | 827.21 | Joback Calculated Property |
| Cp,gas | 491.07 | J/mol×K | 865.99 | Joback Calculated Property |
| Cp,gas | 500.18 | J/mol×K | 904.77 | Joback Calculated Property |
| Cp,gas | 508.44 | J/mol×K | 943.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butyl 3-nitrobenzoate.
Sources
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