- InChI
- InChI=1S/C12H15NO4/c1-9(2)7-8-17-12(14)10-3-5-11(6-4-10)13(15)16/h3-6,9H,7-8H2,1-2H3
- InChI Key
- KMOODDWVCAWHMC-UHFFFAOYSA-N
- Formula
- C12H15NO4
- SMILES
-
CC(C)CCOC(=O)c1ccc([N+](=O)[O-
])cc1 - Molecular Weight1
- 237.25
- CAS
- 38120-06-8
- Other Names
-
- 4-Nitrobenzoic acid, 3-methylbutyl ester
- Benzoic acid, 4-nitro, 3-methylbutyl ester
- isopentyl 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 | 0.7278 | Relay (1.0) Calculated Property | |
| ΔfG° | -47.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -367.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.798 | Crippen Calculated Property | |
| McVol | 181.040 | ml/mol | McGowan Calculated Property |
| Pc | 2530.27 | kPa | Joback Calculated Property |
| Inp | [1759.00; 1781.00] |
|
|
| Inp | 1759.00 | NIST | |
| Inp | 1765.00 | NIST | |
| Inp | 1781.00 | NIST | |
| Inp | 1764.00 | NIST | |
| Inp | 1759.00 | NIST | |
| I | [2522.00; 2567.00] |
|
|
| I | 2526.00 | NIST | |
| I | 2547.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2522.00 | NIST | |
| Tboil | 579.88 | K | Relay (1.0) Calculated Property |
| Tc | 810.43 | K | Relay (1.0) Calculated Property |
| Tfus | 311.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.645 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [498.12; 564.27] | J/mol×K | [733.31; 966.01] |
|
| Cp,gas | 498.12 | J/mol×K | 733.31 | Joback Calculated Property |
| Cp,gas | 511.61 | J/mol×K | 772.09 | Joback Calculated Property |
| Cp,gas | 524.08 | J/mol×K | 810.88 | Joback Calculated Property |
| Cp,gas | 535.55 | J/mol×K | 849.66 | Joback Calculated Property |
| Cp,gas | 546.05 | J/mol×K | 888.45 | Joback Calculated Property |
| Cp,gas | 555.62 | J/mol×K | 927.23 | Joback Calculated Property |
| Cp,gas | 564.27 | J/mol×K | 966.01 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butanol, 3-methyl-, 4-nitrobenzoate.
Sources
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