Chemical Properties of Propane, 2-isocyanato-2-methyl-

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

Other Names

• 1,1-Dimethylethyl isocyanate
• Isocyanic acid, tert-butyl ester
• UN 2484
• t-C4H9NCO
• t-butylisocyanate
• tert-Butyl Isocyanate

• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	[9.57; 10.14]	eV
IE	10.14	eV	NIST
IE	9.57	eV	NIST
logPoct/wat	1.121		Crippen Calculated Property
McVol	88.560	ml/mol	McGowan Calculated Property
Tfus	238.84	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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