Chemical Properties of Allyl Isothiocyanate (CAS 57-06-7)

InChI

InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

InChI Key

ZOJBYZNEUISWFT-UHFFFAOYSA-N

Formula

C4H5NS

SMILES

C=CCN=C=S

Molecular Weight¹

99.15

CAS

57-06-7

Other Names

• 1-Propene, 3-isothiocyanato-
• 2-Propenyl isothiocyanate
• 3-Isothiocyanato-1-propene
• 3-iso-Thiocyanatoprop-1-ene
• AITC
• Allyl isosulfocyanate
• Allyl mustard oil
• Allyl thioisocyanate
• Allylsenevol
• Allylsenfoel
• Allylsevenolum
• Allyspol
• Allyspol 75EC
• Carbospol
• Isothiocyanate d'allyle
• Isothiocyanic acid, allyl ester
• Mustard oil
• NCI-C50464
• NSC 5572
• Oil of mustard
• Oil of mustard, artificial
• Oleum sinapis
• Oleum sinapis volatile
• Propene, 3-isothiocyanato-
• Redskin
• Senfoel
• Synthetic mustard oil
• Volatile mustard oil
• Volatile oil of mustard

• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• 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).
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	283.61	kJ/mol	Joback Calculated Property
ΔvapH°	42.10	kJ/mol	NIST
log10WS	-1.28		Crippen Calculated Property
logPoct/wat	1.275		Crippen Calculated Property
McVol	80.650	ml/mol	McGowan Calculated Property
Pc	4227.54	kPa	Joback Calculated Property
Inp	[846.00; 892.00]
Inp	892.00		NIST
Inp	846.00		NIST
Inp	847.00		NIST
Inp	890.00		NIST
Inp	887.00		NIST
Inp	882.00		NIST
Inp	885.00		NIST
Inp	846.00		NIST
Inp	853.00		NIST
Inp	856.00		NIST
Inp	862.00		NIST
Inp	860.00		NIST
Inp	885.00		NIST
Inp	885.00		NIST
Inp	860.00		NIST
Inp	882.00		NIST
Inp	862.00		NIST
Inp	892.00		NIST
Inp	887.00		NIST
I	[1325.00; 1372.00]
I	1369.00		NIST
I	1356.00		NIST
I	1356.00		NIST
I	1353.00		NIST
I	1372.00		NIST
I	1361.00		NIST
I	Outlier 1325.00		NIST
I	1353.00		NIST
I	1345.00		NIST
I	1369.00		NIST
Tboil	[421.35; 434.15]	K
Tboil	425.05 ± 0.30	K	NIST
Tboil	434.15 ± 0.50	K	NIST
Tboil	421.35 ± 1.50	K	NIST
Tc	659.61	K	Joback Calculated Property
Tfus	[170.00; 173.15]	K
Tfus	170.00 ± 2.00	K	NIST
Tfus	173.15 ± 1.50	K	NIST

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	156.90	J/mol×K	290.00	NIST
ΔvapH	[47.60; 56.80]	kJ/mol	[300.00; 400.00]
ΔvapH	47.60	kJ/mol	300.00	NIST
ΔvapH	56.80	kJ/mol	400.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[310.23; 455.09]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.33108e+01
Coefficient B			-3.00384e+03
Coefficient C			-7.95820e+01
Temperature range, min.			310.23
Temperature range, max.			455.09
Pvap	1.33	kPa	310.23	Calculated Property
Pvap	3.12	kPa	326.33	Calculated Property
Pvap	6.57	kPa	342.42	Calculated Property
Pvap	12.70	kPa	358.52	Calculated Property
Pvap	22.86	kPa	374.61	Calculated Property
Pvap	38.71	kPa	390.71	Calculated Property
Pvap	62.24	kPa	406.80	Calculated Property
Pvap	95.71	kPa	422.90	Calculated Property
Pvap	141.62	kPa	438.99	Calculated Property
Pvap	202.64	kPa	455.09	Calculated Property

Similar Compounds

Find more compounds similar to Allyl Isothiocyanate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• KDB
• 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.