- InChI
- InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3
- InChI Key
- IZLVFLOBTPURLP-UHFFFAOYSA-N
- Formula
- C7H7NO4
- SMILES
- COc1cc([N+](=O)[O-])ccc1O
- Molecular Weight1
- 169.13
- CAS
- 3251-56-7
- Other Names
-
- Phenol, 2-methoxy-4-nitro-
- Guaiacol, 4-nitro-
- Phenol, o-methoxy-p-nitro-
- 2-Methoxy-4-nitrophenol
- 3-Nitro-6-hydroxyanisole
- 4-Hydroxy-3-methoxynitrobenzene
- o-Methoxy-p-nitrophenol
- ω : Acentric Factor.
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- 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 | 0.6765 | Relay (... Calculated Property | |
| ΔfG° | -113.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -248.40 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 25.87 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 99.40 ± 2.00 | kJ/mol | NIST |
| ΔvapH° | 84.44 | kJ/mol | Relay (... Calculated Property |
| IE | 8.90 | eV | Relay (... Calculated Property |
| log10WS | -2.02 | Relay (... Calculated Property | |
| logPoct/wat | 1.309 | Crippen Calculated Property | |
| McVol | 114.890 | ml/mol | McGowan Calculated Property |
| Pc | 4890.21 | kPa | Joback Calculated Property |
| Tboil | 550.35 | K | Relay (... Calculated Property |
| Tc | 805.84 | K | Relay (... Calculated Property |
| Tfus | 392.59 | K | Relay (... Calculated Property |
| Vc | 0.397 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [283.54; 331.41] | J/mol×K | [646.10; 901.50] | 
|
| Cp,gas | 283.54 | J/mol×K | 646.10 | Joback Calculated Property |
| Cp,gas | 292.99 | J/mol×K | 688.67 | Joback Calculated Property |
| Cp,gas | 301.75 | J/mol×K | 731.23 | Joback Calculated Property |
| Cp,gas | 309.89 | J/mol×K | 773.80 | Joback Calculated Property |
| Cp,gas | 317.50 | J/mol×K | 816.36 | Joback Calculated Property |
| Cp,gas | 324.65 | J/mol×K | 858.93 | Joback Calculated Property |
| Cp,gas | 331.41 | J/mol×K | 901.50 | Joback Calculated Property |
| ΔfusH | 21.69 | kJ/mol | 374.40 | NIST |
Similar Compounds
Find more compounds similar to 4-Nitroguaiacol.
Sources
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