Chemical Properties of 1-Butene, 4-isothiocyanato- (CAS 3386-97-8)

InChI

InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2

InChI Key

SKIHGKNFJKJXPX-UHFFFAOYSA-N

Formula

C5H7NS

SMILES

C=CCCN=C=S

Molecular Weight¹

113.18

CAS

3386-97-8

Other Names

• 1-butene 4-isothiocyanate
• 3-Butenyl isothiocyanate
• 4-Isothiocyanato-1-butene
• But-3-enyl isothiocyanate
• Isothiocyanic acid, 3-butenyl ester

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	46.58	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
logPoct/wat	1.665		Crippen Calculated Property
McVol	94.740	ml/mol	McGowan Calculated Property
Inp	[951.00; 1006.00]
Inp	985.00		NIST
Inp	Outlier 1006.00		NIST
Inp	982.60		NIST
Inp	978.00		NIST
Inp	982.00		NIST
Inp	964.00		NIST
Inp	Outlier 951.00		NIST
Inp	959.00		NIST
Inp	973.00		NIST
Inp	982.00		NIST
Inp	984.00		NIST
Inp	965.00		NIST
Inp	984.00		NIST
Inp	982.60		NIST
Inp	982.00		NIST
I	[1403.00; 1463.00]
I	1453.00		NIST
I	1459.00		NIST
I	1403.00		NIST
I	1403.00		NIST
I	1416.00		NIST
I	1463.00		NIST
I	1453.00		NIST
I	1403.00		NIST
Tboil	421.35	K	Relay (1.0) Calculated Property
Tfus	183.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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; 202.66]	kPa	[326.05; 466.75]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.69539e+01
Coefficient B			-5.43410e+03
Temperature range, min.			326.05
Temperature range, max.			466.75
Pvap	1.33	kPa	326.05	Calculated Property
Pvap	2.86	kPa	341.68	Calculated Property
Pvap	5.73	kPa	357.32	Calculated Property
Pvap	10.84	kPa	372.95	Calculated Property
Pvap	19.48	kPa	388.58	Calculated Property
Pvap	33.46	kPa	404.22	Calculated Property
Pvap	55.20	kPa	419.85	Calculated Property
Pvap	87.85	kPa	435.48	Calculated Property
Pvap	135.38	kPa	451.12	Calculated Property
Pvap	202.66	kPa	466.75	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butene, 4-isothiocyanato-.

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

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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