- InChI
- InChI=1S/C5H9NO/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
- InChI Key
- NNZVKALEGZPYKL-UHFFFAOYSA-N
- Formula
- C5H9NO
- SMILES
- CC(C)CN=C=O
- Molecular Weight1
- 99.13
- CAS
- 1873-29-6
- Other Names
-
- 2-methylpropyl isocyanate
- Isobutyl isocyanate
- Isocyanic acid, isobutyl ester
- UN 2486
- 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).
- 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 | -157.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 35.87 | kJ/mol | Joback Calculated Property |
| log10WS | -5.17 | Crippen Calculated Property | |
| logPoct/wat | 0.978 | Crippen Calculated Property | |
| McVol | 88.560 | ml/mol | McGowan Calculated Property |
| Pc | 3829.28 | kPa | Joback Calculated Property |
| Tboil | 380.03 | K | Joback Calculated Property |
| Tc | 563.03 | K | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 44.20 | kJ/mol | 324.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [246.93; 447.39] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.03333e+01 | |||
| Coefficient B | -2.01292e+03 | |||
| Coefficient C | -4.65540e+01 | |||
| Temperature range, min. | 246.93 | |||
| Temperature range, max. | 447.39 | |||
| Pvap | 1.33 | kPa | 246.93 | Calculated Property |
| Pvap | 3.64 | kPa | 269.20 | Calculated Property |
| Pvap | 8.29 | kPa | 291.48 | Calculated Property |
| Pvap | 16.44 | kPa | 313.75 | Calculated Property |
| Pvap | 29.35 | kPa | 336.02 | Calculated Property |
| Pvap | 48.25 | kPa | 358.30 | Calculated Property |
| Pvap | 74.21 | kPa | 380.57 | Calculated Property |
| Pvap | 108.16 | kPa | 402.84 | Calculated Property |
| Pvap | 150.81 | kPa | 425.12 | Calculated Property |
| Pvap | 202.65 | kPa | 447.39 | Calculated Property |
Similar Compounds
Find more compounds similar to Propane, 1-isocyanato-2-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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