- InChI
- InChI=1S/C13H16N2O3/c1-8-7-12(15(10(3)17)11(4)18)5-6-13(8)14-9(2)16/h5-7H,1-4H3,(H,14,16)
- InChI Key
- ZRALWTXFYYXZEN-UHFFFAOYSA-N
- Formula
- C13H16N2O3
- SMILES
-
CC(=O)Nc1ccc(N(C(C)=O)C(C)=O)c
c1C - Molecular Weight1
- 248.28
- 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.
- 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 | 0.7633 | Relay (1.0) Calculated Property | |
| ΔfG° | -34.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -508.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.853 | Crippen Calculated Property | |
| McVol | 194.940 | ml/mol | McGowan Calculated Property |
| Pc | 2589.85 | kPa | Joback Calculated Property |
| Inp | [2184.00; 2184.00] |
|
|
| Inp | 2184.00 | NIST | |
| Inp | 2184.00 | NIST | |
| Tboil | 593.92 | K | Relay (1.0) Calculated Property |
| Tc | 881.13 | K | Relay (1.0) Calculated Property |
| Tfus | 417.58 | K | Relay (1.0) Calculated Property |
| Vc | 0.703 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [539.93; 601.96] | J/mol×K | [757.70; 974.50] |
|
| Cp,gas | 539.93 | J/mol×K | 757.70 | Joback Calculated Property |
| Cp,gas | 552.44 | J/mol×K | 793.83 | Joback Calculated Property |
| Cp,gas | 564.02 | J/mol×K | 829.97 | Joback Calculated Property |
| Cp,gas | 574.73 | J/mol×K | 866.10 | Joback Calculated Property |
| Cp,gas | 584.59 | J/mol×K | 902.24 | Joback Calculated Property |
| Cp,gas | 593.66 | J/mol×K | 938.37 | Joback Calculated Property |
| Cp,gas | 601.96 | J/mol×K | 974.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Methylbenzene-1,4-diamine, N1,N3,N3-triacetyl-.
Sources
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