Chemical Properties of 5-(Methylthio)-Salicylic acid, O,O'-dimethyl-

InChI

InChI=1S/C10H12O3S/c1-12-9-5-4-7(14-3)6-8(9)10(11)13-2/h4-6H,1-3H3

InChI Key

ZKFYLVYMPYJXPS-UHFFFAOYSA-N

Formula

C10H12O3S

SMILES

COC(=O)c1cc(SC)ccc1OC

Molecular Weight¹

212.26

• 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).
• 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).
• P_c : Critical Pressure (kPa).
• 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
ΔfH°gas	-419.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.61	kJ/mol	Joback Calculated Property
IE	7.94	eV	Relay (1.0) Calculated Property
log10WS	-3.27		Relay (1.0) Calculated Property
logPoct/wat	2.204		Crippen Calculated Property
McVol	157.660	ml/mol	McGowan Calculated Property
Pc	2853.57	kPa	Joback Calculated Property
Inp	[1751.00; 1751.00]
Inp	1751.00		NIST
Inp	1751.00		NIST
Tboil	581.74	K	Relay (1.0) Calculated Property
Tfus	304.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, 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	[217.71; 463.83]	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			5.90000e+01
Coefficient B			6.32350e-01
Coefficient C			-1.71520e-04
Coefficient D			-5.60000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	217.71	J/mol×K	273.00	Calculated Property
Cp,gas	258.76	J/mol×K	353.78	Calculated Property
Cp,gas	296.81	J/mol×K	434.56	Calculated Property
Cp,gas	331.66	J/mol×K	515.33	Calculated Property
Cp,gas	363.14	J/mol×K	596.11	Calculated Property
Cp,gas	391.08	J/mol×K	676.89	Calculated Property
Cp,gas	415.29	J/mol×K	757.67	Calculated Property
Cp,gas	435.61	J/mol×K	838.44	Calculated Property
Cp,gas	451.84	J/mol×K	919.22	Calculated Property
Cp,gas	463.83	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-(Methylthio)-Salicylic acid, O,O'-dimethyl-.

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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