- InChI
- InChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3
- InChI Key
- UBSPKGKFFQKZJB-UHFFFAOYSA-N
- Formula
- C5H9NO4
- SMILES
- COC(=O)CCC[N+](=O)[O-]
- Molecular Weight1
- 147.13
- CAS
- 13013-02-0
- Other Names
-
- Butyric acid, 4-nitro-, methyl ester
- Methyl 4-nitrobutyrate
- 4-Nitrobutyric acid methyl ester
- 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).
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | -207.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -402.09 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.47 | kJ/mol | Joback Calculated Property |
| log10WS | -0.86 | Crippen Calculated Property | |
| logPoct/wat | 0.216 | Crippen Calculated Property | |
| McVol | 106.170 | ml/mol | McGowan Calculated Property |
| Pc | 3718.02 | kPa | Joback Calculated Property |
| Tboil | 541.93 | K | Joback Calculated Property |
| Tc | 754.03 | K | Joback Calculated Property |
| Tfus | 361.88 | K | Joback Calculated Property |
| Vc | 0.421 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [243.45; 293.77] | J/mol×K | [541.93; 754.03] | 
|
| Cp,gas | 243.45 | J/mol×K | 541.93 | Joback Calculated Property |
| Cp,gas | 253.02 | J/mol×K | 577.28 | Joback Calculated Property |
| Cp,gas | 262.11 | J/mol×K | 612.63 | Joback Calculated Property |
| Cp,gas | 270.73 | J/mol×K | 647.98 | Joback Calculated Property |
| Cp,gas | 278.88 | J/mol×K | 683.33 | Joback Calculated Property |
| Cp,gas | 286.56 | J/mol×K | 718.68 | Joback Calculated Property |
| Cp,gas | 293.77 | J/mol×K | 754.03 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 381.20 | K | 1.00 | NIST |
Similar Compounds
Find more compounds similar to Butanoic acid, 4-nitro-, methyl ester.
Sources
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