Chemical Properties of Dimethylmalonic acid, isohexyl 2-naphthylmethyl ester

InChI

InChI=1S/C22H28O4/c1-16(2)8-7-13-25-20(23)22(3,4)21(24)26-15-17-11-12-18-9-5-6-10-19(18)14-17/h5-6,9-12,14,16H,7-8,13,15H2,1-4H3

InChI Key

QKCMAIFWWUHKAT-UHFFFAOYSA-N

Formula

C22H28O4

SMILES

CC(C)CCCOC(=O)C(C)(C)C(=O)OCc1ccc2ccccc2c1

Molecular Weight¹

356.46

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	41.21	kJ/mol	Joback Calculated Property
log10WS	-5.35		Relay (1.0) Calculated Property
logPoct/wat	4.889		Crippen Calculated Property
McVol	292.500	ml/mol	McGowan Calculated Property
Inp	[2606.00; 2606.00]
Inp	2606.00		NIST
Inp	2606.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[407.38; 960.20]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.34960e+01
Coefficient B			1.97388e+00
Coefficient C			-1.25968e-03
Coefficient D			2.89500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	407.38	J/mol×K	273.00	Calculated Property
Cp,gas	509.98	J/mol×K	353.78	Calculated Property
Cp,gas	600.15	J/mol×K	434.56	Calculated Property
Cp,gas	678.80	J/mol×K	515.33	Calculated Property
Cp,gas	746.85	J/mol×K	596.11	Calculated Property
Cp,gas	805.23	J/mol×K	676.89	Calculated Property
Cp,gas	854.83	J/mol×K	757.67	Calculated Property
Cp,gas	896.59	J/mol×K	838.44	Calculated Property
Cp,gas	931.41	J/mol×K	919.22	Calculated Property
Cp,gas	960.20	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008056; 0.0000753]	Pa×s	[481.42; 758.39]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.36138e+01
Coefficient B			3.12436e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			481.42
Temperature range, max.			758.39
η	0.0008056	Pa×s	481.42	Calculated Property
η	0.0005455	Pa×s	512.19	Calculated Property
η	0.0003860	Pa×s	542.97	Calculated Property
η	0.0002835	Pa×s	573.74	Calculated Property
η	0.0002149	Pa×s	604.52	Calculated Property
η	0.0001673	Pa×s	635.29	Calculated Property
η	0.0001333	Pa×s	666.06	Calculated Property
η	0.0001083	Pa×s	696.84	Calculated Property
η	0.0000896	Pa×s	727.61	Calculated Property
η	0.0000753	Pa×s	758.39	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, isohexyl 2-naphthylmethyl 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

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