- InChI
- InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3
- InChI Key
- VJAWBEFMCIINFU-UHFFFAOYSA-N
- Formula
- C14H17NO6
- SMILES
-
CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc
([N+](=O)[O-])c1 - Molecular Weight1
- 295.29
- CAS
- 10552-74-6
- Other Names
-
- Nitrothal-isopropyl
- Nitrothol isopropyl
- BAS 30000F
- Bis(1-methylethyl) 5-nitro-1,3-benzenedicarboxylate
- Nitrothale-isopropyl
- diisopropyl 5-nitroisophthalate
- 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° | -277.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -629.62 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.48 | kJ/mol | Joback Calculated Property |
| log10WS | -4.51 | Crippen Calculated Property | |
| logPoct/wat | 2.725 | Crippen Calculated Property | |
| McVol | 216.660 | ml/mol | McGowan Calculated Property |
| Pc | 2181.56 | kPa | Joback Calculated Property |
| Inp | [2007.00; 2013.00] |
|
|
| Inp | 2007.00 | NIST | |
| Inp | 2013.00 | NIST | |
| Inp | 2009.00 | NIST | |
| Inp | 2009.00 | NIST | |
| Tboil | 859.90 | K | Joback Calculated Property |
| Tc | 1092.56 | K | Joback Calculated Property |
| Tfus | 556.93 | K | Joback Calculated Property |
| Vc | 0.830 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [642.02; 695.49] | J/mol×K | [859.90; 1092.56] |
|
| Cp,gas | 642.02 | J/mol×K | 859.90 | Joback Calculated Property |
| Cp,gas | 653.92 | J/mol×K | 898.68 | Joback Calculated Property |
| Cp,gas | 664.61 | J/mol×K | 937.45 | Joback Calculated Property |
| Cp,gas | 674.11 | J/mol×K | 976.23 | Joback Calculated Property |
| Cp,gas | 682.41 | J/mol×K | 1015.01 | Joback Calculated Property |
| Cp,gas | 689.54 | J/mol×K | 1053.78 | Joback Calculated Property |
| Cp,gas | 695.49 | J/mol×K | 1092.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Benzenedicarboxylic acid, 5-nitro-, bis(1-methylethyl) ester.
Sources
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