Chemical Properties of Butane, 1-isocyanato- (CAS 111-36-4)

InChI

InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3

InChI Key

HNHVTXYLRVGMHD-UHFFFAOYSA-N

Formula

C5H9NO

SMILES

CCCCN=C=O

Molecular Weight¹

99.13

CAS

111-36-4

Other Names

• 1-Butyl isocyanate
• 1-Isocyanatobutane
• BIC
• Butyl isocyanate
• Isocyanic acid n-butyl ester
• Isocyanic acid, butyl ester
• UN 2485
• n-Butyl isocyanate
• n-C4H9NCO

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[38.50; 46.80]	kJ/mol	[331.00; 340.50]
ΔvapH	46.80	kJ/mol	331.00	NIST
ΔvapH	38.50	kJ/mol	340.50	NIST
Pvap	[2.48; 99.08]	kPa	[294.15; 387.87]
Pvap	2.48	kPa	294.15	Vapor-Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K
Pvap	9.52	kPa	323.24	Vapor-Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K
Pvap	17.88	kPa	338.02	Vapor-Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K
Pvap	32.10	kPa	353.02	Vapor-Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K
Pvap	44.82	kPa	362.65	Vapor-Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K
Pvap	61.84	kPa	372.60	Vapor-Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K
Pvap	99.08	kPa	387.87	Vapor-Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[293.76; 410.26]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.58634e+01
Coefficient B			-3.81145e+03
Coefficient C			-4.90560e+01
Temperature range, min.			293.76
Temperature range, max.			410.26
Pvap	1.33	kPa	293.76	Calculated Property
Pvap	2.92	kPa	306.70	Calculated Property
Pvap	5.92	kPa	319.65	Calculated Property
Pvap	11.26	kPa	332.59	Calculated Property
Pvap	20.24	kPa	345.54	Calculated Property
Pvap	34.66	kPa	358.48	Calculated Property
Pvap	56.84	kPa	371.43	Calculated Property
Pvap	89.71	kPa	384.37	Calculated Property
Pvap	136.88	kPa	397.32	Calculated Property
Pvap	202.62	kPa	410.26	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 1-isocyanato-.

Mixtures

• Urethane + Butane, 1-isocyanato-
• Butane, 1-isocyanato- + Nonane

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
• Vapor-Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.