Chemical Properties of Diethylmalonic acid, 2-methylthiophenyl pentadecyl ester

InChI

InChI=1S/C29H48O4S/c1-5-8-9-10-11-12-13-14-15-16-17-18-21-24-32-27(30)29(6-2,7-3)28(31)33-25-22-19-20-23-26(25)34-4/h19-20,22-23H,5-18,21,24H2,1-4H3

InChI Key

MYAQQTCWJAFKST-UHFFFAOYSA-N

Formula

C29H48O4S

SMILES

CCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1SC

Molecular Weight¹

492.75

• 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°	-135.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-873.31	kJ/mol	Joback Calculated Property
ΔfusH°	66.81	kJ/mol	Joback Calculated Property
ΔvapH°	106.92	kJ/mol	Joback Calculated Property
log10WS	-9.52		Crippen Calculated Property
logPoct/wat	8.755		Crippen Calculated Property
McVol	426.940	ml/mol	McGowan Calculated Property
Pc	789.93	kPa	Joback Calculated Property
Inp	[3395.00; 3395.00]
Inp	3395.00		NIST
Inp	3395.00		NIST
Tboil	1112.71	K	Joback Calculated Property
Tc	1369.55	K	Joback Calculated Property
Tfus	636.67	K	Joback Calculated Property
Vc	1.643	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1489.15; 1559.05]	J/mol×K	[1112.71; 1369.55]
Cp,gas	1489.15	J/mol×K	1112.71	Joback Calculated Property
Cp,gas	1505.17	J/mol×K	1155.52	Joback Calculated Property
Cp,gas	1519.28	J/mol×K	1198.32	Joback Calculated Property
Cp,gas	1531.61	J/mol×K	1241.13	Joback Calculated Property
Cp,gas	1542.26	J/mol×K	1283.94	Joback Calculated Property
Cp,gas	1551.37	J/mol×K	1326.74	Joback Calculated Property
Cp,gas	1559.05	J/mol×K	1369.55	Joback Calculated Property

Similar Compounds

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

Sources

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

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