Chemical Properties of Propane, 2-isocyanato-2-methyl- (CAS 1609-86-5)

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

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-160.69	kJ/mol	Joback Calculated Property
ΔvapH°	34.96	kJ/mol	Joback Calculated Property
IE	[9.57; 10.14]	eV
IE	10.14	eV	NIST
IE	9.57	eV	NIST
log10WS	-5.52		Crippen 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	377.24	K	Joback Calculated Property
Tc	568.26	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propane, 2-isocyanato-2-methyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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