- InChI
- InChI=1S/C16H19NO4/c1-4-5-6-15(11-12(2)3)21-16(18)13-7-9-14(10-8-13)17(19)20/h7-10,12,15H,4,11H2,1-3H3
- InChI Key
- SFNNMCIJIXGXOM-UHFFFAOYSA-N
- Formula
- C16H19NO4
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1ccc([N+]
(=O)[O-])cc1 - Molecular Weight1
- 289.33
- 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 | 0.6883 | Relay (1.0) Calculated Property | |
| ΔfG° | 186.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -193.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.580 | Crippen Calculated Property | |
| McVol | 228.800 | ml/mol | McGowan Calculated Property |
| Pc | 2058.62 | kPa | Joback Calculated Property |
| Inp | [2060.00; 2060.00] |
|
|
| Inp | 2060.00 | NIST | |
| Inp | 2060.00 | NIST | |
| Tboil | 595.66 | K | Relay (1.0) Calculated Property |
| Tc | 850.56 | K | Relay (1.0) Calculated Property |
| Tfus | 304.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.784 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [665.61; 734.01] | J/mol×K | [833.39; 1076.04] |
|
| Cp,gas | 665.61 | J/mol×K | 833.39 | Joback Calculated Property |
| Cp,gas | 679.93 | J/mol×K | 873.83 | Joback Calculated Property |
| Cp,gas | 693.03 | J/mol×K | 914.27 | Joback Calculated Property |
| Cp,gas | 704.94 | J/mol×K | 954.72 | Joback Calculated Property |
| Cp,gas | 715.71 | J/mol×K | 995.16 | Joback Calculated Property |
| Cp,gas | 725.38 | J/mol×K | 1035.60 | Joback Calculated Property |
| Cp,gas | 734.01 | J/mol×K | 1076.04 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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