Chemical Properties of Diethylmalonic acid, hexyl 2-methylthiophenyl ester

InChI

InChI=1S/C20H30O4S/c1-5-8-9-12-15-23-18(21)20(6-2,7-3)19(22)24-16-13-10-11-14-17(16)25-4/h10-11,13-14H,5-9,12,15H2,1-4H3

InChI Key

HFVMHNPBSSOKQW-UHFFFAOYSA-N

Formula

C20H30O4S

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1SC

Molecular Weight¹

366.51

• 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	0.8456		Relay (1.0) Calculated Property
ΔfG°	-211.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-779.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.50	kJ/mol	Joback Calculated Property
ΔvapH°	103.13	kJ/mol	Relay (1.0) Calculated Property
IE	8.08	eV	Relay (1.0) Calculated Property
log10WS	-5.11		Relay (1.0) Calculated Property
logPoct/wat	5.244		Crippen Calculated Property
McVol	300.130	ml/mol	McGowan Calculated Property
Pc	1377.86	kPa	Joback Calculated Property
Inp	[2459.00; 2459.00]
Inp	2459.00		NIST
Inp	2459.00		NIST
Tboil	636.16	K	Relay (1.0) Calculated Property
Tc	855.70	K	Relay (1.0) Calculated Property
Tfus	316.52	K	Relay (1.0) Calculated Property
Vc	1.056	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[937.34; 1007.44]	J/mol×K	[906.79; 1125.12]
Cp,gas	937.34	J/mol×K	906.79	Joback Calculated Property
Cp,gas	952.15	J/mol×K	943.18	Joback Calculated Property
Cp,gas	965.65	J/mol×K	979.57	Joback Calculated Property
Cp,gas	977.89	J/mol×K	1015.96	Joback Calculated Property
Cp,gas	988.91	J/mol×K	1052.34	Joback Calculated Property
Cp,gas	998.74	J/mol×K	1088.73	Joback Calculated Property
Cp,gas	1007.44	J/mol×K	1125.12	Joback Calculated Property

Similar Compounds

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

Sources

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

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