Chemical Properties of Propane, 1-isocyanato-2-methyl- (CAS 1873-29-6)

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

• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[246.93; 447.39]	The Yaws Handbook of Vapor Pressure
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

• 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
• The Yaws Handbook of Vapor Pressure

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