- InChI
- InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
- InChI Key
- QWDQYHPOSSHSAW-UHFFFAOYSA-N
- Formula
- C19H37NO
- SMILES
- CCCCCCCCCCCCCCCCCCN=C=O
- Molecular Weight1
- 295.50
- CAS
- 112-96-9
- Other Names
-
- 1-Isocyanatooctadecane
- 1-Octadecyl isocyanate
- Baykanol OI
- Bykanol OI
- Isocyanic acid, octadecyl ester
- Millionate O
- Mondur O
- NSC 66466
- Octadecyl isocyanate
- Stearyl isocyanate
- Tonco-70
- n-Octadecyl isocyanate
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.9230 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -12146.00 ± 4.20 | kJ/mol | NIST |
| ΔfG° | 114.28 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -481.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -618.40 ± 4.20 | kJ/mol | NIST |
| ΔvapH° | 97.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.36 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.584 | Crippen Calculated Property | |
| McVol | 285.820 | ml/mol | McGowan Calculated Property |
| Pc | 1135.20 | kPa | Joback Calculated Property |
| Tboil | 590.17 | K | Relay (1.0) Calculated Property |
| Tc | 773.68 | K | Relay (1.0) Calculated Property |
| Tfus | 323.37 | K | Relay (1.0) Calculated Property |
| Vc | 1.120 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 77.80 | kJ/mol | 441.00 | NIST |
Similar Compounds
Find more compounds similar to Octadecane, 1-isocyanato-.
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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