Chemical Properties of 2-Propenethioamide, 2-cyano-3-(4-nitrophenyl)-, (E)- (CAS 68029-55-0)

InChI

InChI=1S/C10H7N3O2S/c11-6-8(10(12)16)5-7-1-3-9(4-2-7)13(14)15/h1-5H,(H2,12,16)/b8-5+

InChI Key

ZJUPLUDEWMWRRF-VMPITWQZSA-N

Formula

C10H7N3O2S

SMILES

N#CC(=Cc1ccc([N+](=O)[O-])cc1)C(N)=S

Molecular Weight¹

233.25

CAS

68029-55-0

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[206.12; 436.40]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.82900e+01
Coefficient B			1.03875e+00
Coefficient C			-8.72660e-04
Coefficient D			2.88600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	206.12	J/mol×K	273.00	Calculated Property
Cp,gas	252.75	J/mol×K	353.78	Calculated Property
Cp,gas	292.00	J/mol×K	434.56	Calculated Property
Cp,gas	324.76	J/mol×K	515.33	Calculated Property
Cp,gas	351.96	J/mol×K	596.11	Calculated Property
Cp,gas	374.50	J/mol×K	676.89	Calculated Property
Cp,gas	393.30	J/mol×K	757.67	Calculated Property
Cp,gas	409.28	J/mol×K	838.44	Calculated Property
Cp,gas	423.34	J/mol×K	919.22	Calculated Property
Cp,gas	436.40	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenethioamide, 2-cyano-3-(4-nitrophenyl)-, (E)-.

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

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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