- InChI
- InChI=1S/C15H13NO4/c1-10-7-11(2)9-14(8-10)20-15(17)12-3-5-13(6-4-12)16(18)19/h3-9H,1-2H3
- InChI Key
- HSVPQSQPHHVITQ-UHFFFAOYSA-N
- Formula
- C15H13NO4
- SMILES
-
Cc1cc(C)cc(OC(=O)c2ccc([N+](=O
)[O-])cc2)c1 - Molecular Weight1
- 271.27
- 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 | 0.7787 | Relay (1.0) Calculated Property | |
| ΔfG° | 72.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -225.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.431 | Crippen Calculated Property | |
| McVol | 199.550 | ml/mol | McGowan Calculated Property |
| Pc | 2543.05 | kPa | Joback Calculated Property |
| Inp | [2214.00; 2214.00] |
|
|
| Inp | 2214.00 | NIST | |
| Inp | 2214.00 | NIST | |
| Tboil | 624.66 | K | Relay (1.0) Calculated Property |
| Tc | 923.56 | K | Relay (1.0) Calculated Property |
| Tfus | 377.64 | K | Relay (1.0) Calculated Property |
| Vc | 0.719 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [561.10; 616.83] | J/mol×K | [839.03; 1096.31] |
|
| Cp,gas | 561.10 | J/mol×K | 839.03 | Joback Calculated Property |
| Cp,gas | 573.34 | J/mol×K | 881.91 | Joback Calculated Property |
| Cp,gas | 584.34 | J/mol×K | 924.79 | Joback Calculated Property |
| Cp,gas | 594.14 | J/mol×K | 967.67 | Joback Calculated Property |
| Cp,gas | 602.79 | J/mol×K | 1010.55 | Joback Calculated Property |
| Cp,gas | 610.34 | J/mol×K | 1053.43 | Joback Calculated Property |
| Cp,gas | 616.83 | J/mol×K | 1096.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, 3,5-dimethylphenyl ester.
Sources
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