Chemical Properties of Diethylmalonic acid, isobutyl 2-methylthiophenyl ester

InChI

InChI=1S/C18H26O4S/c1-6-18(7-2,16(19)21-12-13(3)4)17(20)22-14-10-8-9-11-15(14)23-5/h8-11,13H,6-7,12H2,1-5H3

InChI Key

MOMQNSKGYNJAIK-UHFFFAOYSA-N

Formula

C18H26O4S

SMILES

CCC(CC)(C(=O)OCC(C)C)C(=O)Oc1ccccc1SC

Molecular Weight¹

338.46

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-230.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-651.55	kJ/mol	Joback Calculated Property
ΔfusH°	34.79	kJ/mol	Joback Calculated Property
ΔvapH°	82.05	kJ/mol	Joback Calculated Property
log10WS	-4.68		Crippen Calculated Property
logPoct/wat	4.319		Crippen Calculated Property
McVol	271.950	ml/mol	McGowan Calculated Property
Pc	1607.71	kPa	Joback Calculated Property
Inp	[2236.00; 2236.00]
Inp	2236.00		NIST
Inp	2236.00		NIST
Tboil	860.59	K	Joback Calculated Property
Tc	1083.16	K	Joback Calculated Property
Tfus	497.70	K	Joback Calculated Property
Vc	1.020	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[821.03; 891.07]	J/mol×K	[860.59; 1083.16]
Cp,gas	821.03	J/mol×K	860.59	Joback Calculated Property
Cp,gas	835.83	J/mol×K	897.69	Joback Calculated Property
Cp,gas	849.33	J/mol×K	934.78	Joback Calculated Property
Cp,gas	861.57	J/mol×K	971.88	Joback Calculated Property
Cp,gas	872.59	J/mol×K	1008.97	Joback Calculated Property
Cp,gas	882.41	J/mol×K	1046.07	Joback Calculated Property
Cp,gas	891.07	J/mol×K	1083.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, isobutyl 2-methylthiophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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