Chemical Properties of Diethylmalonic acid, hexadecyl 2-methylthiophenyl ester

InChI

InChI=1S/C30H50O4S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-25-33-28(31)30(6-2,7-3)29(32)34-26-23-20-21-24-27(26)35-4/h20-21,23-24H,5-19,22,25H2,1-4H3

InChI Key

JZSYIMPVWQQFOX-UHFFFAOYSA-N

Formula

C30H50O4S

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1SC

Molecular Weight¹

506.78

• 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	1.2230		Relay (1.0) Calculated Property
ΔfG°	-127.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-987.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	69.40	kJ/mol	Joback Calculated Property
ΔvapH°	140.98	kJ/mol	Relay (1.0) Calculated Property
IE	8.37	eV	Relay (1.0) Calculated Property
log10WS	-8.02		Relay (1.0) Calculated Property
logPoct/wat	9.145		Crippen Calculated Property
McVol	441.030	ml/mol	McGowan Calculated Property
Pc	748.97	kPa	Joback Calculated Property
Inp	[3549.00; 3549.00]
Inp	3549.00		NIST
Inp	3549.00		NIST
Tboil	705.04	K	Relay (1.0) Calculated Property
Tc	923.56	K	Relay (1.0) Calculated Property
Tfus	329.49	K	Relay (1.0) Calculated Property
Vc	1.600	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1552.20; 1622.23]	J/mol×K	[1135.59; 1402.63]
Cp,gas	1552.20	J/mol×K	1135.59	Joback Calculated Property
Cp,gas	1568.49	J/mol×K	1180.10	Joback Calculated Property
Cp,gas	1582.75	J/mol×K	1224.60	Joback Calculated Property
Cp,gas	1595.12	J/mol×K	1269.11	Joback Calculated Property
Cp,gas	1605.72	J/mol×K	1313.62	Joback Calculated Property
Cp,gas	1614.72	J/mol×K	1358.12	Joback Calculated Property
Cp,gas	1622.23	J/mol×K	1402.63	Joback Calculated Property

Similar Compounds

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

Sources

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

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