Chemical Properties of Asparagusic acid (CAS 2224-02-4)

InChI

InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)

InChI Key

AYGMEFRECNWRJC-UHFFFAOYSA-N

Formula

C4H6O2S2

SMILES

O=C(O)C1CSSC1

Molecular Weight¹

150.22

CAS

2224-02-4

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ΔfusH°	17.51	kJ/mol	Joback Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
log10WS	-0.18		Relay (1.0) Calculated Property
logPoct/wat	1.082		Crippen Calculated Property
McVol	96.500	ml/mol	McGowan Calculated Property
Inp	[1444.20; 1444.20]
Inp	1444.20		NIST
Inp	1444.20		NIST
Tboil	570.46	K	Relay (1.0) Calculated Property
Tfus	357.72	K	Relay (1.0) Calculated Property

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 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	[119.81; 272.43]	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			-1.29900e+01
Coefficient B			5.95120e-01
Coefficient C			-4.31200e-04
Coefficient D			1.21500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	119.81	J/mol×K	273.00	Calculated Property
Cp,gas	148.96	J/mol×K	353.78	Calculated Property
Cp,gas	174.17	J/mol×K	434.56	Calculated Property
Cp,gas	195.81	J/mol×K	515.33	Calculated Property
Cp,gas	214.28	J/mol×K	596.11	Calculated Property
Cp,gas	229.96	J/mol×K	676.89	Calculated Property
Cp,gas	243.22	J/mol×K	757.67	Calculated Property
Cp,gas	254.47	J/mol×K	838.44	Calculated Property
Cp,gas	264.08	J/mol×K	919.22	Calculated Property
Cp,gas	272.43	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Asparagusic acid.

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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