Chemical Properties of 2-Aminothiazoline (CAS 1779-81-3)

InChI

InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)

InChI Key

REGFWZVTTFGQOJ-UHFFFAOYSA-N

Formula

C3H6N2S

SMILES

NC1=NCCS1

Molecular Weight¹

102.16

CAS

1779-81-3

• 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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	[95.05; 233.34]	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			-8.95000e+00
Coefficient B			4.41290e-01
Coefficient C			-2.29300e-04
Coefficient D			3.03000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	95.05	J/mol×K	273.00	Calculated Property
Cp,gas	119.81	J/mol×K	353.78	Calculated Property
Cp,gas	142.00	J/mol×K	434.56	Calculated Property
Cp,gas	161.71	J/mol×K	515.33	Calculated Property
Cp,gas	179.04	J/mol×K	596.11	Calculated Property
Cp,gas	194.09	J/mol×K	676.89	Calculated Property
Cp,gas	206.95	J/mol×K	757.67	Calculated Property
Cp,gas	217.71	J/mol×K	838.44	Calculated Property
Cp,gas	226.48	J/mol×K	919.22	Calculated Property
Cp,gas	233.34	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Aminothiazoline.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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