![5-(3-Acetyl(methyl)aminopropylidene)-10-oxa-10,11-dihydro-5H-dibenzo[a,d]cycloheptene](/cid/97-927-6/5-3-Acetyl-methyl-aminopropylidene-10-oxa-10-11-dihydro-5H-dibenzo-a-d-cycloheptene.png "5-(3-Acetyl(methyl)aminopropylidene)-10-oxa-10,11-dihydro-5H-dibenzo[a,d]cycloheptene")
- InChI
- InChI=1S/C20H21NO2/c1-15(22)21(2)13-7-11-18-17-9-4-3-8-16(17)14-23-20-12-6-5-10-19(18)20/h3-6,8-12H,7,13-14H2,1-2H3/b18-11-
- InChI Key
- BFOHVOUMOVZBKO-WQRHYEAKSA-N
- Formula
- C20H21NO2
- SMILES
-
CC(=O)N(C)CCC=C1c2ccccc2COc2cc
ccc21 - Molecular Weight1
- 307.39
- CAS
- 148324-75-8
- Other Names
-
- Nordoxepin, acetylated
- 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 | 0.6905 | Relay (... Calculated Property | |
| ΔfG° | 332.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -97.49 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 44.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.37 | kJ/mol | Relay (... Calculated Property |
| IE | 7.85 | eV | Relay (... Calculated Property |
| log10WS | -3.61 | Relay (... Calculated Property | |
| logPoct/wat | 3.879 | Crippen Calculated Property | |
| McVol | 247.400 | ml/mol | McGowan Calculated Property |
| Pc | 1954.41 | kPa | Joback Calculated Property |
| Inp | [2700.00; 2700.00] |
|
|
| Inp | 2700.00 | NIST | |
| Inp | 2700.00 | NIST | |
| Tboil | 692.60 | K | Relay (... Calculated Property |
| Tc | 971.14 | K | Relay (... Calculated Property |
| Tfus | 405.33 | K | Relay (... Calculated Property |
| Vc | 0.887 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [733.55; 813.79] | J/mol×K | [831.63; 1066.17] |
|
| Cp,gas | 733.55 | J/mol×K | 831.63 | Joback Calculated Property |
| Cp,gas | 749.02 | J/mol×K | 870.72 | Joback Calculated Property |
| Cp,gas | 763.48 | J/mol×K | 909.81 | Joback Calculated Property |
| Cp,gas | 777.05 | J/mol×K | 948.90 | Joback Calculated Property |
| Cp,gas | 789.87 | J/mol×K | 987.99 | Joback Calculated Property |
| Cp,gas | 802.07 | J/mol×K | 1027.08 | Joback Calculated Property |
| Cp,gas | 813.79 | J/mol×K | 1066.17 | Joback Calculated Property |
Similar Compounds
Sources
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