- InChI
- InChI=1S/C15H13NO4/c1-11-13(8-5-9-14(11)16(18)19)10-20-15(17)12-6-3-2-4-7-12/h2-9H,10H2,1H3
- InChI Key
- PHKGZQABUFXZDA-UHFFFAOYSA-N
- Formula
- C15H13NO4
- SMILES
-
Cc1c(COC(=O)c2ccccc2)cccc1[N+]
(=O)[O-] - 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 | 0.7245 | Relay (1.0) Calculated Property | |
| ΔfG° | 82.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -178.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.260 | Crippen Calculated Property | |
| McVol | 199.550 | ml/mol | McGowan Calculated Property |
| Pc | 2581.96 | kPa | Joback Calculated Property |
| Inp | 2343.00 | NIST | |
| Tboil | 622.34 | K | Relay (1.0) Calculated Property |
| Tc | 919.88 | K | Relay (1.0) Calculated Property |
| Tfus | 328.00 | K | Relay (1.0) Calculated Property |
| Vc | 0.707 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [562.71; 619.16] | J/mol×K | [834.05; 1090.64] | 
|
| Cp,gas | 562.71 | J/mol×K | 834.05 | Joback Calculated Property |
| Cp,gas | 575.05 | J/mol×K | 876.82 | Joback Calculated Property |
| Cp,gas | 586.14 | J/mol×K | 919.58 | Joback Calculated Property |
| Cp,gas | 596.04 | J/mol×K | 962.35 | Joback Calculated Property |
| Cp,gas | 604.80 | J/mol×K | 1005.11 | Joback Calculated Property |
| Cp,gas | 612.49 | J/mol×K | 1047.88 | Joback Calculated Property |
| Cp,gas | 619.16 | J/mol×K | 1090.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, (2-methyl-3-nitrophenyl)methyl ester.
Sources
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