- InChI
- InChI=1S/C16H22N2O/c1-4-5-11-14-12-16(2,3)18(17-14)15(19)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3
- InChI Key
- RIRWHQBPCDUTGP-UHFFFAOYSA-N
- Formula
- C16H22N2O
- SMILES
-
CCCCC1=NN(C(=O)c2ccccc2)C(C)(C
)C1 - Molecular Weight1
- 258.36
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.6443 | Relay (... Calculated Property | |
| ΔfG° | 212.81 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -53.06 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 81.61 | kJ/mol | Relay (... Calculated Property |
| IE | 8.06 | eV | Relay (... Calculated Property |
| log10WS | -3.71 | Relay (... Calculated Property | |
| logPoct/wat | 3.857 | Crippen Calculated Property | |
| McVol | 218.910 | ml/mol | McGowan Calculated Property |
| Pc | 1772.18 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 1935.00 | NIST | |
| Tboil | 597.56 | K | Relay (... Calculated Property |
| Tc | 834.81 | K | Relay (... Calculated Property |
| Tfus | 320.19 | K | Relay (... Calculated Property |
| Vc | 0.807 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 2-Pyrazoline, 3-butyl-5,5-dimethyl, 1-benzoyl.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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