Chemical Properties of DL-Goitrin

InChI

InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)

InChI Key

UZQVYLOFLQICCT-UHFFFAOYSA-N

Formula

C5H7NOS

SMILES

C=CC1CNC(=S)O1

Molecular Weight¹

129.18

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

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[117.29; 274.58]	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			-1.35100e+01
Coefficient B			5.84090e-01
Coefficient C			-4.17800e-04
Coefficient D			1.21800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	117.29	J/mol×K	273.00	Calculated Property
Cp,gas	146.23	J/mol×K	353.78	Calculated Property
Cp,gas	171.41	J/mol×K	434.56	Calculated Property
Cp,gas	193.21	J/mol×K	515.33	Calculated Property
Cp,gas	212.01	J/mol×K	596.11	Calculated Property
Cp,gas	228.20	J/mol×K	676.89	Calculated Property
Cp,gas	242.17	J/mol×K	757.67	Calculated Property
Cp,gas	254.30	J/mol×K	838.44	Calculated Property
Cp,gas	264.97	J/mol×K	919.22	Calculated Property
Cp,gas	274.58	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to DL-Goitrin.

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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