- InChI
- InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
- InChI Key
- HNHVTXYLRVGMHD-UHFFFAOYSA-N
- Formula
- C5H9NO
- SMILES
- CCCCN=C=O
- Molecular Weight1
- 99.13
- CAS
- 111-36-4
- Other Names
-
- 1-Butyl isocyanate
- 1-Isocyanatobutane
- BIC
- Butyl isocyanate
- Isocyanic acid n-butyl ester
- Isocyanic acid, butyl ester
- UN 2485
- n-Butyl isocyanate
- n-C4H9NCO
- ΔfH°gas : 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).
- Pvap : Vapor pressure (kPa).
- 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 | -151.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 36.26 | kJ/mol | Joback Calculated Property |
| IE | 10.14 ± 0.05 | eV | NIST |
| log10WS | -5.41 | Crippen Calculated Property | |
| logPoct/wat | 1.122 | Crippen Calculated Property | |
| McVol | 88.560 | ml/mol | McGowan Calculated Property |
| Pc | 3791.65 | kPa | Joback Calculated Property |
| Tboil | 388.00 ± 4.00 | K | NIST |
| Tc | 559.17 | K | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [38.50; 46.80] | kJ/mol | [331.00; 340.50] | 
|
| ΔvapH | 46.80 | kJ/mol | 331.00 | NIST |
| ΔvapH | 38.50 | kJ/mol | 340.50 | NIST |
| Pvap | [2.48; 99.08] | kPa | [294.15; 387.87] |
|
| Pvap | 2.48 | kPa | 294.15 | Vapor-L... |
| Pvap | 9.52 | kPa | 323.24 | Vapor-L... |
| Pvap | 17.88 | kPa | 338.02 | Vapor-L... |
| Pvap | 32.10 | kPa | 353.02 | Vapor-L... |
| Pvap | 44.82 | kPa | 362.65 | Vapor-L... |
| Pvap | 61.84 | kPa | 372.60 | Vapor-L... |
| Pvap | 99.08 | kPa | 387.87 | Vapor-L... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.62] | kPa | [293.76; 410.26] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.58634e+01 | |||
| Coefficient B | -3.81145e+03 | |||
| Coefficient C | -4.90560e+01 | |||
| Temperature range, min. | 293.76 | |||
| Temperature range, max. | 410.26 | |||
| Pvap | 1.33 | kPa | 293.76 | Calculated Property |
| Pvap | 2.92 | kPa | 306.70 | Calculated Property |
| Pvap | 5.92 | kPa | 319.65 | Calculated Property |
| Pvap | 11.26 | kPa | 332.59 | Calculated Property |
| Pvap | 20.24 | kPa | 345.54 | Calculated Property |
| Pvap | 34.66 | kPa | 358.48 | Calculated Property |
| Pvap | 56.84 | kPa | 371.43 | Calculated Property |
| Pvap | 89.71 | kPa | 384.37 | Calculated Property |
| Pvap | 136.88 | kPa | 397.32 | Calculated Property |
| Pvap | 202.62 | kPa | 410.26 | Calculated Property |
Similar Compounds
Find more compounds similar to Butane, 1-isocyanato-.
Mixtures
Sources
- Crippen Method
- Crippen Method
- Vapor-Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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