Chemical Properties of Sulforaphane nitrile (CAS 61121-66-2)

InChI

InChI=1S/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3

InChI Key

FGYQUFZANKOISC-UHFFFAOYSA-N

Formula

C6H11NOS

SMILES

CS(=O)CCCCC#N

Molecular Weight¹

145.22

CAS

61121-66-2

Other Names

• 5-(Methylsulfinyl)pentanenitrile

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-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
ω	0.5311		Relay (1.0) Calculated Property
ΔfH°gas	-99.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.56	kJ/mol	Joback Calculated Property
ΔvapH°	84.13	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	1.059		Crippen Calculated Property
McVol	119.000	ml/mol	McGowan Calculated Property
Pc	3329.68	kPa	Joback Calculated Property
Inp	[1520.00; 1520.00]
Inp	1520.00		NIST
Inp	1520.00		NIST
Tboil	574.56	K	Relay (1.0) Calculated Property
Tc	811.78	K	Relay (1.0) Calculated Property
Tfus	350.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Ionization energy, 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[247.69; 301.09]	J/mol×K	[497.24; 694.16]
Cp,gas	247.69	J/mol×K	497.24	Joback Calculated Property
Cp,gas	257.69	J/mol×K	530.06	Joback Calculated Property
Cp,gas	267.25	J/mol×K	562.88	Joback Calculated Property
Cp,gas	276.36	J/mol×K	595.70	Joback Calculated Property
Cp,gas	285.04	J/mol×K	628.52	Joback Calculated Property
Cp,gas	293.28	J/mol×K	661.34	Joback Calculated Property
Cp,gas	301.09	J/mol×K	694.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sulforaphane nitrile.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
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