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

Allyl isothiocyanate

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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
Sources

Physical Properties

Property Value Unit Source
Δfgas 283.61 kJ/mol Joback Calculated Property
Δvap 42.10 kJ/mol NIST
logPoct/wat 1.28 Crippen Calculated Property
Pc 4227.54 kPa Joback Calculated Property
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 ± 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 290.0 NIST
ΔvapH 47.60 kJ/mol 300.0 NIST
ΔvapH 56.80 kJ/mol 400.0 NIST

Molecular Descriptors

Joback and Reid Groups
=C= 1
-N= 1
=CH2 1
-S- 1
-CH2- 1
=CH- 1

Similar Compounds

Ethane, isothiocyanato-. 2-Chloroallyl isothiocyanate. Propane, 1-isothiocyanato-. Isopropyl isothiocyanate. 1-Butene, 4-isothiocyanato-. Thiocyanic acid, 2-propynyl ester. 2-Bromoethyl isothiocyanate. 2-Chloroethyl isothiocyanate. Isobutyl isothiocyanate. Butane, 1-isothiocyanato-. 5-isothiocyano-1-pentene. 1,3-Propane diisothiocyanate. Tert-butyl isothiocyanate. 1-Isothiocyanatoethylene. 3-Chloropropyl isothiocyanate.

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