- InChI
- InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
- InChI Key
- KQWGXHWJMSMDJJ-UHFFFAOYSA-N
- Formula
- C7H11NO
- SMILES
- O=C=NC1CCCCC1
- Molecular Weight1
- 125.17
- CAS
- 3173-53-3
- Other Names
-
- Cyclohexyl ester of isocyanic acid
- Cyclohexyl isocyanate
- Cyclohexylisocyanate
- ISOCYANATOCYCLOHEXANE
- Isocyanic acid, cyclohexyl ester
- NSC 87419
- UN 2488
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -138.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.14 | kJ/mol | Joback Calculated Property |
| log10WS | -6.26 | Crippen Calculated Property | |
| logPoct/wat | 1.655 | Crippen Calculated Property | |
| McVol | 105.880 | ml/mol | McGowan Calculated Property |
| Pc | 3853.09 | kPa | Joback Calculated Property |
| Inp | 1216.00 | NIST | |
| Tboil | 445.78 | K | Joback Calculated Property |
| Tc | 661.40 | K | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [330.70; 556.85] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.14239e+01 | |||
| Coefficient B | -3.06420e+03 | |||
| Coefficient C | -5.55420e+01 | |||
| Temperature range, min. | 330.70 | |||
| Temperature range, max. | 556.85 | |||
| Pvap | 1.33 | kPa | 330.70 | Calculated Property |
| Pvap | 3.39 | kPa | 355.83 | Calculated Property |
| Pvap | 7.45 | kPa | 380.96 | Calculated Property |
| Pvap | 14.62 | kPa | 406.08 | Calculated Property |
| Pvap | 26.24 | kPa | 431.21 | Calculated Property |
| Pvap | 43.76 | kPa | 456.34 | Calculated Property |
| Pvap | 68.69 | kPa | 481.47 | Calculated Property |
| Pvap | 102.56 | kPa | 506.59 | Calculated Property |
| Pvap | 146.78 | kPa | 531.72 | Calculated Property |
| Pvap | 202.65 | kPa | 556.85 | Calculated Property |
| Pvap | [3.79e-07; 3383.73] | kPa | [193.00; 633.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 8.62857e+01 | |||
| Coefficient B | -9.28830e+03 | |||
| Coefficient C | -1.00888e+01 | |||
| Coefficient D | 3.97323e-06 | |||
| Temperature range, min. | 193.00 | |||
| Temperature range, max. | 633.00 | |||
| Pvap | 3.79e-07 | kPa | 193.00 | Calculated Property |
| Pvap | 7.08e-04 | kPa | 241.89 | Calculated Property |
| Pvap | 0.08 | kPa | 290.78 | Calculated Property |
| Pvap | 1.82 | kPa | 339.67 | Calculated Property |
| Pvap | 16.90 | kPa | 388.56 | Calculated Property |
| Pvap | 86.78 | kPa | 437.44 | Calculated Property |
| Pvap | 301.40 | kPa | 486.33 | Calculated Property |
| Pvap | 800.34 | kPa | 535.22 | Calculated Property |
| Pvap | 1760.07 | kPa | 584.11 | Calculated Property |
| Pvap | 3383.73 | kPa | 633.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Cyclohexane, isocyanato-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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