- InChI
- InChI=1S/C9H8ClNO4/c10-5-6-15-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2
- InChI Key
- BUIVPELJVUWILR-UHFFFAOYSA-N
- Formula
- C9H8ClNO4
- SMILES
-
O=C(OCCCl)c1ccc([N+](=O)[O-])c
c1 - Molecular Weight1
- 229.62
- CAS
- 949-03-1
- Other Names
-
- Ethanol, 2-chloro, 4-nitrobenzoate
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -82.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -275.33 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.70 | kJ/mol | Joback Calculated Property |
| log10WS | -2.94 | Crippen Calculated Property | |
| logPoct/wat | 1.990 | Crippen Calculated Property | |
| McVol | 151.010 | ml/mol | McGowan Calculated Property |
| Pc | 3284.05 | kPa | Joback Calculated Property |
| Inp | [1725.00; 1753.00] |
|
|
| Inp | 1725.00 | NIST | |
| Inp | 1732.00 | NIST | |
| Inp | 1753.00 | NIST | |
| Inp | 1736.00 | NIST | |
| I | [2808.00; 2860.00] |
|
|
| I | 2808.00 | NIST | |
| I | 2831.00 | NIST | |
| I | 2860.00 | NIST | |
| I | 2821.00 | NIST | |
| Tboil | 702.54 | K | Joback Calculated Property |
| Tc | 947.37 | K | Joback Calculated Property |
| Tfus | 475.82 | K | Joback Calculated Property |
| Vc | 0.587 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [367.31; 417.10] | J/mol×K | [702.54; 947.37] |
|
| Cp,gas | 367.31 | J/mol×K | 702.54 | Joback Calculated Property |
| Cp,gas | 377.71 | J/mol×K | 743.35 | Joback Calculated Property |
| Cp,gas | 387.23 | J/mol×K | 784.15 | Joback Calculated Property |
| Cp,gas | 395.91 | J/mol×K | 824.96 | Joback Calculated Property |
| Cp,gas | 403.76 | J/mol×K | 865.76 | Joback Calculated Property |
| Cp,gas | 410.81 | J/mol×K | 906.57 | Joback Calculated Property |
| Cp,gas | 417.10 | J/mol×K | 947.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, 2-chloroethyl ester.
Sources
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