- InChI
- InChI=1S/C16H22N2O2/c1-9-4-5-14-13(6-9)12(10(2)15(19)20)7-11-8-17-18-16(11,14)3/h6,11-14H,2,4-5,7-8H2,1,3H3,(H,19,20)/t11?,12-,13?,14?,16?/m0/s1
- InChI Key
- ZRWSDQORPVPEFS-WBNCRLLSSA-N
- Formula
- C16H22N2O2
- SMILES
-
C=C(C(=O)O)C1CC2CN=NC2(C)C2CCC
(C)=CC12 - Molecular Weight1
- 274.36
- 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 | 0.6753 | Relay (1.0) Calculated Property | |
| ΔfG° | 294.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -197.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.460 | Crippen Calculated Property | |
| McVol | 218.220 | ml/mol | McGowan Calculated Property |
| Pc | 2441.06 | kPa | Joback Calculated Property |
| Inp | 1875.00 | NIST | |
| Tboil | 609.96 | K | Relay (1.0) Calculated Property |
| Tc | 909.38 | K | Relay (1.0) Calculated Property |
| Tfus | 421.42 | K | Relay (1.0) Calculated Property |
| Vc | 0.744 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [765.26; 869.31] | J/mol×K | [846.99; 1083.18] | 
|
| Cp,gas | 765.26 | J/mol×K | 846.99 | Joback Calculated Property |
| Cp,gas | 784.02 | J/mol×K | 886.35 | Joback Calculated Property |
| Cp,gas | 801.99 | J/mol×K | 925.72 | Joback Calculated Property |
| Cp,gas | 819.32 | J/mol×K | 965.08 | Joback Calculated Property |
| Cp,gas | 836.20 | J/mol×K | 1004.45 | Joback Calculated Property |
| Cp,gas | 852.80 | J/mol×K | 1043.81 | Joback Calculated Property |
| Cp,gas | 869.31 | J/mol×K | 1083.18 | Joback Calculated Property |
Similar Compounds
Sources
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