- InChI
- InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3
- InChI Key
- UMKANAFDOQQUKE-UHFFFAOYSA-N
- Formula
- C12H16N3O6S
- SMILES
-
CCCN(CCC)c1c([N+](=O)[O-])cc(S
(C)(=O)=O)cc1[N+](=O)[O-] - Molecular Weight1
- 330.34
- CAS
- 4726-14-1
- Other Names
-
- Benzenamine, 4-(methylsulfonyl)-2,6-dinitro-N,N-dipropyl-
- Aniline, 4-(methylsulfonyl)-2,6-dinitro-N,N-dipropyl-
- N,N-Dipropyl-4-methylsulfonyl-2,6-dinitroaniline
- Nitraline
- Planavin
- Planavin 75
- Planuin
- Niralin
- SD 11831
- 4-(Methylsulfonyl)-2,6-dinitro-N,N-dipropylbenzeneamine
- 4-(Methylsulfonyl)-2,6-dinitro-N,N-dipropylbenzenamine
- 2,6-Dinitro-4-methylsulfonyl-N,N-dipropylaniline
- 4-Methylsulphonyl-2,6-dinitro-N,N-dipropylaniline
- 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).
- 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 |
|---|---|---|---|
| ω | 0.9578 | Relay (1.0) Calculated Property | |
| ΔfG° | -144.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -324.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 59.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.533 | Crippen Calculated Property | |
| McVol | 243.180 | ml/mol | McGowan Calculated Property |
| Pc | 2492.52 | kPa | Joback Calculated Property |
| Inp | 2447.00 | NIST | |
| Tboil | 643.33 | K | Relay (1.0) Calculated Property |
| Tc | 938.76 | K | Relay (1.0) Calculated Property |
| Tfus | 424.83 ± 0.20 | K | NIST |
| Vc | 0.833 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [736.03; 785.82] | J/mol×K | [902.36; 1134.43] | 
|
| Cp,gas | 736.03 | J/mol×K | 902.36 | Joback Calculated Property |
| Cp,gas | 747.29 | J/mol×K | 941.04 | Joback Calculated Property |
| Cp,gas | 757.31 | J/mol×K | 979.72 | Joback Calculated Property |
| Cp,gas | 766.13 | J/mol×K | 1018.39 | Joback Calculated Property |
| Cp,gas | 773.80 | J/mol×K | 1057.07 | Joback Calculated Property |
| Cp,gas | 780.35 | J/mol×K | 1095.75 | Joback Calculated Property |
| Cp,gas | 785.82 | J/mol×K | 1134.43 | Joback Calculated Property |
| ΔfusH | 28.05 | kJ/mol | 424.30 | NIST |
Similar Compounds
Find more compounds similar to Nitralin.
Sources
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