- 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).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -129.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.554 | Crippen Calculated Property | |
| McVol | 186.530 | ml/mol | McGowan Calculated Property |
| Inp | [1857.00; 1857.00] |
|
|
| Inp | 1857.00 | NIST | |
| Inp | 1857.00 | NIST | |
| Tboil | 578.79 | K | Relay (1.0) Calculated Property |
| Tfus | 331.06 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [252.85; 562.20] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.82410e+01 | |||
| Coefficient B | 1.00110e+00 | |||
| Coefficient C | -5.42420e-04 | |||
| Coefficient D | 8.52800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 252.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 308.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 357.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 401.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 440.32 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 473.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 502.45 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 526.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 546.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 562.20 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, hex-4-yn-3-yl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.