Chemical Properties of Diethylmalonic acid, 2-isopropylphenyl 2-methylhex-3-yl ester

InChI

InChI=1S/C23H36O4/c1-8-13-19(17(6)7)26-21(24)23(9-2,10-3)22(25)27-20-15-12-11-14-18(20)16(4)5/h11-12,14-17,19H,8-10,13H2,1-7H3

InChI Key

IISMGNKGGVHUQB-UHFFFAOYSA-N

Formula

C23H36O4

SMILES

CCCC(OC(=O)C(CC)(CC)C(=O)Oc1ccccc1C(C)C)C(C)C

Molecular Weight¹

376.54

• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	39.73	kJ/mol	Joback Calculated Property
log10WS	-5.30		Relay (1.0) Calculated Property
logPoct/wat	5.890		Crippen Calculated Property
McVol	326.050	ml/mol	McGowan Calculated Property
Inp	[2175.00; 2175.00]
Inp	2175.00		NIST
Inp	2175.00		NIST
Tfus	302.41	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[468.96; 1103.65]	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			-1.63260e+01
Coefficient B			2.08444e+00
Coefficient C			-1.18376e-03
Coefficient D			2.19300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	468.96	J/mol×K	273.00	Calculated Property
Cp,gas	582.65	J/mol×K	353.78	Calculated Property
Cp,gas	683.94	J/mol×K	434.56	Calculated Property
Cp,gas	773.50	J/mol×K	515.33	Calculated Property
Cp,gas	852.04	J/mol×K	596.11	Calculated Property
Cp,gas	920.25	J/mol×K	676.89	Calculated Property
Cp,gas	978.82	J/mol×K	757.67	Calculated Property
Cp,gas	1028.45	J/mol×K	838.44	Calculated Property
Cp,gas	1069.83	J/mol×K	919.22	Calculated Property
Cp,gas	1103.65	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011194; 0.0000310]	Pa×s	[429.99; 753.34]	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			-1.51480e+01
Coefficient B			3.59172e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			429.99
Temperature range, max.			753.34
η	0.0011194	Pa×s	429.99	Calculated Property
η	0.0005878	Pa×s	465.92	Calculated Property
η	0.0003385	Pa×s	501.84	Calculated Property
η	0.0002099	Pa×s	537.77	Calculated Property
η	0.0001381	Pa×s	573.70	Calculated Property
η	0.0000955	Pa×s	609.63	Calculated Property
η	0.0000688	Pa×s	645.55	Calculated Property
η	0.0000513	Pa×s	681.48	Calculated Property
η	0.0000394	Pa×s	717.41	Calculated Property
η	0.0000310	Pa×s	753.34	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-isopropylphenyl 2-methylhex-3-yl 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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