- InChI
- InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3
- InChI Key
- MGOLNIXAPIAKFM-UHFFFAOYSA-N
- Formula
- C5H9NO
- SMILES
- CC(C)(C)N=C=O
- Molecular Weight1
- 99.13
- CAS
- 1609-86-5
- Other Names
-
- Isocyanic acid, tert-butyl ester
- t-butylisocyanate
- tert-Butyl Isocyanate
- 1,1-Dimethylethyl isocyanate
- t-C4H9NCO
- UN 2484
- 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).
- 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 | 0.2923 | Relay (... Calculated Property | |
| ΔfG° | 12.17 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -184.42 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 28.84 | kJ/mol | Relay (... Calculated Property |
| IE | [9.57; 10.14] | eV |
|
| IE | 10.14 | eV | NIST |
| IE | 9.57 | eV | NIST |
| log10WS | -0.94 | Relay (... Calculated Property | |
| logPoct/wat | 1.121 | Crippen Calculated Property | |
| McVol | 88.560 | ml/mol | McGowan Calculated Property |
| Pc | 3881.95 | kPa | Joback Calculated Property |
| Tboil | 361.47 | K | Relay (... Calculated Property |
| Tc | 527.04 | K | Relay (... Calculated Property |
| Tfus | 255.58 | K | Relay (... Calculated Property |
| Vc | 0.322 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Propane, 2-isocyanato-2-methyl-.
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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