- InChI
- InChI=1S/C15H19NO6/c1-4-5-9-21-13(17)15(2,3)14(18)22-12-8-6-7-11(10-12)16(19)20/h6-8,10H,4-5,9H2,1-3H3
- InChI Key
- JAEPINGBINLTCR-UHFFFAOYSA-N
- Formula
- C15H19NO6
- SMILES
-
CCCCOC(=O)C(C)(C)C(=O)Oc1cccc(
[N+](=O)[O-])c1 - Molecular Weight1
- 309.31
- 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 | 0.8353 | Relay (1.0) Calculated Property | |
| ΔfG° | -251.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -718.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.94 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.870 | Crippen Calculated Property | |
| McVol | 230.750 | ml/mol | McGowan Calculated Property |
| Pc | 2030.89 | kPa | Joback Calculated Property |
| Inp | 2121.00 | NIST | |
| Tboil | 600.12 | K | Relay (1.0) Calculated Property |
| Tc | 857.67 | K | Relay (1.0) Calculated Property |
| Tfus | 303.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.835 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [699.43; 755.68] | J/mol×K | [875.45; 1107.42] | 
|
| Cp,gas | 699.43 | J/mol×K | 875.45 | Joback Calculated Property |
| Cp,gas | 711.53 | J/mol×K | 914.11 | Joback Calculated Property |
| Cp,gas | 722.48 | J/mol×K | 952.77 | Joback Calculated Property |
| Cp,gas | 732.33 | J/mol×K | 991.44 | Joback Calculated Property |
| Cp,gas | 741.11 | J/mol×K | 1030.10 | Joback Calculated Property |
| Cp,gas | 748.88 | J/mol×K | 1068.76 | Joback Calculated Property |
| Cp,gas | 755.68 | J/mol×K | 1107.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, butyl 3-nitrophenyl ester.
Sources
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