- InChI
- InChI=1S/C12H17NO3/c1-2-3-4-8-16-10-11-6-5-7-12(9-11)13(14)15/h5-7,9H,2-4,8,10H2,1H3
- InChI Key
- MLJRNALFNDLSOC-UHFFFAOYSA-N
- Formula
- C12H17NO3
- SMILES
- CCCCCOCc1cccc([N+](=O)[O-])c1
- Molecular Weight1
- 223.27
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.7198 | Relay (1.0) Calculated Property | |
| ΔfG° | 83.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -198.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.302 | Crippen Calculated Property | |
| McVol | 179.470 | ml/mol | McGowan Calculated Property |
| Pc | 2358.78 | kPa | Joback Calculated Property |
| Inp | [1804.00; 1804.00] |
|
|
| Inp | 1804.00 | NIST | |
| Inp | 1804.00 | NIST | |
| Tboil | 573.22 | K | Relay (1.0) Calculated Property |
| Tc | 814.54 | K | Relay (1.0) Calculated Property |
| Tfus | 248.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.645 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [482.95; 558.27] | J/mol×K | [679.88; 902.53] |
|
| Cp,gas | 482.95 | J/mol×K | 679.88 | Joback Calculated Property |
| Cp,gas | 497.82 | J/mol×K | 716.99 | Joback Calculated Property |
| Cp,gas | 511.73 | J/mol×K | 754.10 | Joback Calculated Property |
| Cp,gas | 524.70 | J/mol×K | 791.21 | Joback Calculated Property |
| Cp,gas | 536.76 | J/mol×K | 828.32 | Joback Calculated Property |
| Cp,gas | 547.94 | J/mol×K | 865.42 | Joback Calculated Property |
| Cp,gas | 558.27 | J/mol×K | 902.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (3-Nitrophenyl) methanol, n-pentyl ether.
Sources
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