- InChI
- InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
- InChI Key
- SPNQRCTZKIBOAX-UHFFFAOYSA-N
- Formula
- C14H21N3O4
- SMILES
-
CCC(C)Nc1c([N+](=O)[O-])cc(C(C
)(C)C)cc1[N+](=O)[O-] - Molecular Weight1
- 295.33
- CAS
- 33629-47-9
- Other Names
-
- Benzenamine, 4-(1,1-dimethylethyl)-N-(1-methylpropyl)-2,6-dinitro-
- Aniline, N-sec-butyl-4-tert-butyl-2,6-dinitro-
- A 820
- Amchem 70-25
- Amex
- Amex 820
- Butalin
- Dibutalin
- N-sec-Butyl-4-tert-butyl-2,6-dinitroaniline
- 70-314B
- 72-A34
- Amchem A-280
- Butraline
- 4-(1,1-Dimethylethyl)-N-(1-methylpropyl)-2,6-dinitrobenzenamine
- Rutralin
- Tamex
- 4-(tert-Butyl)-N-sec-butyl-2,6-dinitroaniline
- 4-(1,1-Dimethylethyl)-N-(1-methylpropyl)-2,6-dinitrobenzeneamine
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- 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 | 0.7964 | Relay (1.0) Calculated Property | |
| ΔfG° | 311.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -124.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.011 | Crippen Calculated Property | |
| McVol | 229.180 | ml/mol | McGowan Calculated Property |
| Pc | 2043.76 | kPa | Joback Calculated Property |
| Tboil | 586.55 | K | Relay (1.0) Calculated Property |
| Tc | 895.70 | K | Relay (1.0) Calculated Property |
| Tfus | 332.47 ± 0.20 | K | NIST |
| Vc | 0.792 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [719.22; 782.96] | J/mol×K | [911.52; 1161.78] | 
|
| Cp,gas | 719.22 | J/mol×K | 911.52 | Joback Calculated Property |
| Cp,gas | 732.10 | J/mol×K | 953.23 | Joback Calculated Property |
| Cp,gas | 743.94 | J/mol×K | 994.94 | Joback Calculated Property |
| Cp,gas | 754.85 | J/mol×K | 1036.65 | Joback Calculated Property |
| Cp,gas | 764.92 | J/mol×K | 1078.36 | Joback Calculated Property |
| Cp,gas | 774.26 | J/mol×K | 1120.07 | Joback Calculated Property |
| Cp,gas | 782.96 | J/mol×K | 1161.78 | Joback Calculated Property |
| ΔfusH | 20.84 | kJ/mol | 338.80 | NIST |
Similar Compounds
Find more compounds similar to Butralin.
Sources
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