Chemical Properties of Diethylmalonic acid, dodecyl 2-methylthiophenyl ester

InChI

InChI=1S/C26H42O4S/c1-5-8-9-10-11-12-13-14-15-18-21-29-24(27)26(6-2,7-3)25(28)30-22-19-16-17-20-23(22)31-4/h16-17,19-20H,5-15,18,21H2,1-4H3

InChI Key

UOSNZMOAEZPPFA-UHFFFAOYSA-N

Formula

C26H42O4S

SMILES

CCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1SC

Molecular Weight¹

450.67

• ω : Acentric Factor.
• 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).
• 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_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
ω	1.0790		Relay (1.0) Calculated Property
ΔfG°	-161.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-903.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.04	kJ/mol	Joback Calculated Property
ΔvapH°	125.63	kJ/mol	Relay (1.0) Calculated Property
IE	8.22	eV	Relay (1.0) Calculated Property
log10WS	-6.90		Relay (1.0) Calculated Property
logPoct/wat	7.584		Crippen Calculated Property
McVol	384.670	ml/mol	McGowan Calculated Property
Pc	935.20	kPa	Joback Calculated Property
Inp	[3065.00; 3065.00]
Inp	3065.00		NIST
Inp	3065.00		NIST
Tboil	678.25	K	Relay (1.0) Calculated Property
Tc	898.50	K	Relay (1.0) Calculated Property
Tfus	324.02	K	Relay (1.0) Calculated Property
Vc	1.383	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1301.63; 1371.48]	J/mol×K	[1044.07; 1278.37]
Cp,gas	1301.63	J/mol×K	1044.07	Joback Calculated Property
Cp,gas	1317.04	J/mol×K	1083.12	Joback Calculated Property
Cp,gas	1330.83	J/mol×K	1122.17	Joback Calculated Property
Cp,gas	1343.10	J/mol×K	1161.22	Joback Calculated Property
Cp,gas	1353.91	J/mol×K	1200.27	Joback Calculated Property
Cp,gas	1363.35	J/mol×K	1239.32	Joback Calculated Property
Cp,gas	1371.48	J/mol×K	1278.37	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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