- InChI
- InChI=1S/C13H13NO6/c1-2-8-19-12(15)6-7-13(16)20-11-5-3-4-10(9-11)14(17)18/h3-7,9H,2,8H2,1H3/b7-6+
- InChI Key
- ZSBBMWWYSOASOZ-VOTSOKGWSA-N
- Formula
- C13H13NO6
- SMILES
-
CCCOC(=O)C=CC(=O)Oc1cccc([N+](
=O)[O-])c1 - Molecular Weight1
- 279.25
- 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 | 0.8267 | Relay (1.0) Calculated Property | |
| ΔfG° | -190.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -593.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.010 | Crippen Calculated Property | |
| McVol | 198.270 | ml/mol | McGowan Calculated Property |
| Pc | 2515.07 | kPa | Joback Calculated Property |
| Inp | [2127.00; 2127.00] |
|
|
| Inp | 2127.00 | NIST | |
| Inp | 2127.00 | NIST | |
| Tboil | 598.98 | K | Relay (1.0) Calculated Property |
| Tc | 837.88 | K | Relay (1.0) Calculated Property |
| Tfus | 328.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.694 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [560.27; 611.15] | J/mol×K | [837.08; 1072.26] |
|
| Cp,gas | 560.27 | J/mol×K | 837.08 | Joback Calculated Property |
| Cp,gas | 571.19 | J/mol×K | 876.28 | Joback Calculated Property |
| Cp,gas | 581.09 | J/mol×K | 915.47 | Joback Calculated Property |
| Cp,gas | 590.01 | J/mol×K | 954.67 | Joback Calculated Property |
| Cp,gas | 597.97 | J/mol×K | 993.87 | Joback Calculated Property |
| Cp,gas | 605.01 | J/mol×K | 1033.06 | Joback Calculated Property |
| Cp,gas | 611.15 | J/mol×K | 1072.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-nitrophenyl propyl ester.
Sources
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