- InChI
- InChI=1S/C22H24N2O2/c1-17(15-21(25)19-9-5-3-6-10-19)23-13-14-24-18(2)16-22(26)20-11-7-4-8-12-20/h3-12H,13-16H2,1-2H3
- InChI Key
- CODOLTFDVSRVJU-UHFFFAOYSA-N
- Formula
- C22H24N2O2
- SMILES
-
CC(CC(=O)c1ccccc1)=NCCN=C(C)CC
(=O)c1ccccc1 - Molecular Weight1
- 348.44
- CAS
- 16087-30-2
- Other Names
-
- 3-[(2-([1-Methyl-3-oxo-3-phenylpropylidene]amino)ethyl)imino]-1-phenyl-1-butanone
- Butyrophenone, 3,3''-(ethylenedinitrilo)di-
- N,N'-Ethylenebis(3-amino-1-phenyl-but-2-en-1-one)
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- 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 | 0.7966 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -11783.90 ± 4.20 | kJ/mol | NIST |
| ΔfG° | 215.87 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -104.50 ± 7.50 | kJ/mol | NIST |
| ΔfH°solid | -303.30 ± 5.10 | kJ/mol | NIST |
| ΔsubH° | [198.80; 198.80] | kJ/mol |
|
| ΔsubH° | 198.80 ± 5.30 | kJ/mol | NIST |
| ΔsubH° | 198.80 ± 5.30 | kJ/mol | NIST |
| ΔvapH° | 118.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.32 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.454 | Crippen Calculated Property | |
| McVol | 287.820 | ml/mol | McGowan Calculated Property |
| Pc | 1330.04 | kPa | Joback Calculated Property |
| Tboil | 673.19 | K | Relay (1.0) Calculated Property |
| Tc | 947.55 | K | Relay (1.0) Calculated Property |
| Tfus | 380.41 | K | Relay (1.0) Calculated Property |
| Vc | 1.007 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 192.90 ± 5.30 | kJ/mol | 416.50 | NIST |
Similar Compounds
Find more compounds similar to 1-Butanone, 3,3'-(1,2-ethanediyldinitrilo)bis[1-phenyl-.
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
- Joback Method
- McGowan Method
- NIST Webbook
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