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
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Physical Properties

Property Value Unit Source
Δfgas 283.61 kJ/mol Joback Calculated Property
Δvap 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]   Show Hide
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]   Show Hide
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 Show Hide
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 Show Hide
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] Show Hide
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... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.33108e+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

2-Chloroallyl isothiocyanate. 2-Propen-1-amine. 1-Propene, 3-nitro-. Hydrazine, 2-propenyl-. N-Allyl-N,N-dimethylamine. N-Allyl O-ethyl thiocarbamate. Ethane, isothiocyanato-. 1-Butene, 4-isothiocyanato-. N-Methylallylamine. 2-Bromoethyl isothiocyanate. 2-Propen-1-amine, N,N-di-2-propenyl-. Allyl fluoride. Allyl radical. Crotonyl isothiocyanate. 2-Chloroethyl isothiocyanate.

Find more compounds similar to Allyl Isothiocyanate.

Sources

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