- InChI
- InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
- InChI Key
- DYQFCTCUULUMTQ-UHFFFAOYSA-N
- Formula
- C9H17NO
- SMILES
- CCCCCCCCN=C=O
- Molecular Weight1
- 155.24
- CAS
- 3158-26-7
- Other Names
-
- 1-Octyl isocyanate
- Isocyanic acid, octyl ester
- Octyl isocyanate
- n-Octyl isocyanate
- 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).
- Pvap : Vapor 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 | 0.5654 | Relay (1.0) Calculated Property | |
| ΔfG° | 39.14 | kJ/mol | Relay (1.0-beta) Calculated Property ⚠️ |
| ΔfH°gas | -262.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 49.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.683 | Crippen Calculated Property | |
| McVol | 144.920 | ml/mol | McGowan Calculated Property |
| Pc | 2480.12 | kPa | Joback Calculated Property |
| Tboil | 472.73 | K | Relay (1.0) Calculated Property |
| Tc | 639.94 | K | Relay (1.0) Calculated Property |
| Tfus | 251.37 | K | Relay (1.0) Calculated Property |
| Vc | 0.555 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [363.12; 524.37] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.43429e+01 | |||
| Coefficient B | -4.07432e+03 | |||
| Coefficient C | -7.32420e+01 | |||
| Temperature range, min. | 363.12 | |||
| Temperature range, max. | 524.37 | |||
| Pvap | 1.33 | kPa | 363.12 | Calculated Property |
| Pvap | 3.02 | kPa | 381.04 | Calculated Property |
| Pvap | 6.26 | kPa | 398.95 | Calculated Property |
| Pvap | 12.01 | kPa | 416.87 | Calculated Property |
| Pvap | 21.62 | kPa | 434.79 | Calculated Property |
| Pvap | 36.81 | kPa | 452.70 | Calculated Property |
| Pvap | 59.73 | kPa | 470.62 | Calculated Property |
| Pvap | 92.96 | kPa | 488.54 | Calculated Property |
| Pvap | 139.49 | kPa | 506.45 | Calculated Property |
| Pvap | 202.65 | kPa | 524.37 | Calculated Property |
Similar Compounds
Find more compounds similar to Octane, 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
- The Yaws Handbook of Vapor Pressure
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