- InChI
- InChI=1S/C13H13NO4/c1-3-5-12(4-2)18-13(15)10-6-8-11(9-7-10)14(16)17/h6-9,12H,4H2,1-2H3
- InChI Key
- KLQGTLNYSZNHAU-UHFFFAOYSA-N
- Formula
- C13H13NO4
- SMILES
-
CC#CC(CC)OC(=O)c1ccc([N+](=O)[
O-])cc1 - Molecular Weight1
- 247.25
- 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° | 163.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -75.13 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.98 | kJ/mol | Joback Calculated Property |
| log10WS | -4.36 | Crippen Calculated Property | |
| logPoct/wat | 2.554 | Crippen Calculated Property | |
| McVol | 186.530 | ml/mol | McGowan Calculated Property |
| Pc | 2701.41 | kPa | Joback Calculated Property |
| Inp | [1857.00; 1857.00] |
|
|
| Inp | 1857.00 | NIST | |
| Inp | 1857.00 | NIST | |
| Tboil | 765.19 | K | Joback Calculated Property |
| Tc | 1017.91 | K | Joback Calculated Property |
| Tfus | 582.08 | K | Joback Calculated Property |
| Vc | 0.718 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [502.01; 564.85] | J/mol×K | [765.19; 1017.91] |
|
| Cp,gas | 502.01 | J/mol×K | 765.19 | Joback Calculated Property |
| Cp,gas | 515.18 | J/mol×K | 807.31 | Joback Calculated Property |
| Cp,gas | 527.22 | J/mol×K | 849.43 | Joback Calculated Property |
| Cp,gas | 538.18 | J/mol×K | 891.55 | Joback Calculated Property |
| Cp,gas | 548.08 | J/mol×K | 933.67 | Joback Calculated Property |
| Cp,gas | 556.95 | J/mol×K | 975.79 | Joback Calculated Property |
| Cp,gas | 564.85 | J/mol×K | 1017.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, hex-4-yn-3-yl ester.
Sources
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