- InChI
- InChI=1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
- InChI Key
- UTLKCGPAJUYGOM-UHFFFAOYSA-N
- Formula
- C6H5NO5
- SMILES
- COC(=O)c1ccc([N+](=O)[O-])o1
- Molecular Weight1
- 171.11
- CAS
- 1874-23-3
- Other Names
-
- Methyl 5-nitro-2-furoate
- 2-Furancarboxylic acid, 5-nitro-, methyl ester
- 2-Furoic acid, 5-nitro-, methyl ester
- Methyl nitrofuroate
- Methyl 5-nitrofuroate
- Methyl 5-nitropyromucate
- Methyl 5'-nitropyromucate
- 5-Nitro-2-furoic acid methyl ester
- NSC 6457
- Methyl 5-nitro-2-furylcarboxylate
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- 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 | 0.6123 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -2605.00 ± 0.40 | kJ/mol | NIST |
| ΔfG° | -156.88 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -367.00 ± 2.00 | kJ/mol | NIST |
| ΔfH°solid | -471.10 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 73.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.86 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.974 | Crippen Calculated Property | |
| McVol | 106.670 | ml/mol | McGowan Calculated Property |
| Pc | 3740.34 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 520.98 | K | Relay (1.0) Calculated Property |
| Tc | 747.44 | K | Relay (1.0) Calculated Property |
| Tfus | 350.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.411 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 104.00 ± 2.00 | kJ/mol | 303.00 | NIST |
Similar Compounds
Find more compounds similar to 5-Nitro-2-furancarboxylic acid methyl 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
- McGowan Method
- NIST Webbook
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