- InChI
- InChI=1S/C16H21NO3/c1-16(2,3)12-20-15(19)11-10-14(18)17(4)13-8-6-5-7-9-13/h5-11H,12H2,1-4H3/b11-10+
- InChI Key
- WMLZHRQDEIMTGP-ZHACJKMWSA-N
- Formula
- C16H21NO3
- SMILES
-
CN(C(=O)C=CC(=O)OCC(C)(C)C)c1c
cccc1 - Molecular Weight1
- 275.34
- 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 | 0.7002 | Relay (1.0) Calculated Property | |
| ΔfG° | 27.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -476.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.795 | Crippen Calculated Property | |
| McVol | 227.230 | ml/mol | McGowan Calculated Property |
| Pc | 1984.12 | kPa | Joback Calculated Property |
| Inp | 2132.00 | NIST | |
| Tboil | 602.78 | K | Relay (1.0) Calculated Property |
| Tc | 821.06 | K | Relay (1.0) Calculated Property |
| Tfus | 390.33 | K | Relay (1.0) Calculated Property |
| Vc | 0.813 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [639.91; 718.37] | J/mol×K | [735.69; 951.94] | 
|
| Cp,gas | 639.91 | J/mol×K | 735.69 | Joback Calculated Property |
| Cp,gas | 655.51 | J/mol×K | 771.73 | Joback Calculated Property |
| Cp,gas | 669.99 | J/mol×K | 807.77 | Joback Calculated Property |
| Cp,gas | 683.43 | J/mol×K | 843.82 | Joback Calculated Property |
| Cp,gas | 695.92 | J/mol×K | 879.86 | Joback Calculated Property |
| Cp,gas | 707.54 | J/mol×K | 915.90 | Joback Calculated Property |
| Cp,gas | 718.37 | J/mol×K | 951.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, monoamide, N-methyl-N-phenyl-, neopentyl ester.
Sources
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