Chemical Properties of Diethylmalonic acid, heptyl 2,4,4-trimethylpentyl ester

InChI

InChI=1S/C22H42O4/c1-8-11-12-13-14-15-25-19(23)22(9-2,10-3)20(24)26-17-18(4)16-21(5,6)7/h18H,8-17H2,1-7H3

InChI Key

VEHOWGRAGRKDMO-UHFFFAOYSA-N

Formula

C22H42O4

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(C)CC(C)(C)C

Molecular Weight¹

370.57

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1133.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.12	kJ/mol	Joback Calculated Property
ΔvapH°	92.06	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.83		Relay (1.0) Calculated Property
logPoct/wat	5.922		Crippen Calculated Property
McVol	335.720	ml/mol	McGowan Calculated Property
Inp	[2114.00; 2114.00]
Inp	2114.00		NIST
Inp	2114.00		NIST
Tboil	609.60	K	Relay (1.0) Calculated Property
Tfus	279.52	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1076.20; 1174.24]	J/mol×K	[812.50; 1000.53]
Cp,gas	1076.20	J/mol×K	812.50	Joback Calculated Property
Cp,gas	1095.42	J/mol×K	843.84	Joback Calculated Property
Cp,gas	1113.42	J/mol×K	875.18	Joback Calculated Property
Cp,gas	1130.26	J/mol×K	906.51	Joback Calculated Property
Cp,gas	1145.97	J/mol×K	937.85	Joback Calculated Property
Cp,gas	1160.61	J/mol×K	969.19	Joback Calculated Property
Cp,gas	1174.24	J/mol×K	1000.53	Joback Calculated Property
η	[0.0000182; 0.0014847]	Pa×s	[412.20; 812.50]
η	0.0014847	Pa×s	412.20	Joback Calculated Property
η	0.0004280	Pa×s	478.92	Joback Calculated Property
η	0.0001673	Pa×s	545.63	Joback Calculated Property
η	0.0000802	Pa×s	612.35	Joback Calculated Property
η	0.0000444	Pa×s	679.07	Joback Calculated Property
η	0.0000274	Pa×s	745.78	Joback Calculated Property
η	0.0000182	Pa×s	812.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, heptyl 2,4,4-trimethylpentyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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