Chemical Properties of Diethylmalonic acid, 2-isopropoxyphenyl octyl ester

InChI

InChI=1S/C24H38O5/c1-6-9-10-11-12-15-18-27-22(25)24(7-2,8-3)23(26)29-21-17-14-13-16-20(21)28-19(4)5/h13-14,16-17,19H,6-12,15,18H2,1-5H3

InChI Key

XYDRVFWOAQUAHT-UHFFFAOYSA-N

Formula

C24H38O5

SMILES

CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1OC(C)C

Molecular Weight¹

406.56

• 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).
• P_c : Critical Pressure (kPa).
• 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
ΔfusH°	50.56	kJ/mol	Joback Calculated Property
log10WS	-5.43		Relay (1.0) Calculated Property
logPoct/wat	6.089		Crippen Calculated Property
McVol	346.010	ml/mol	McGowan Calculated Property
Pc	985.16	kPa	Joback Calculated Property
Inp	[2528.00; 2528.00]
Inp	2528.00		NIST
Inp	2528.00		NIST
Tboil	639.79	K	Relay (1.0) Calculated Property
Tfus	308.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[506.21; 1172.67]	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			1.16290e+01
Coefficient B			2.10440e+00
Coefficient C			-1.12076e-03
Coefficient D			1.77400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	506.21	J/mol×K	273.00	Calculated Property
Cp,gas	623.70	J/mol×K	353.78	Calculated Property
Cp,gas	729.02	J/mol×K	434.56	Calculated Property
Cp,gas	822.74	J/mol×K	515.33	Calculated Property
Cp,gas	905.40	J/mol×K	596.11	Calculated Property
Cp,gas	977.58	J/mol×K	676.89	Calculated Property
Cp,gas	1039.84	J/mol×K	757.67	Calculated Property
Cp,gas	1092.73	J/mol×K	838.44	Calculated Property
Cp,gas	1136.82	J/mol×K	919.22	Calculated Property
Cp,gas	1172.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003996; 0.0000239]	Pa×s	[493.49; 786.54]	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			-1.53883e+01
Coefficient B			3.73233e+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.			493.49
Temperature range, max.			786.54
η	0.0003996	Pa×s	493.49	Calculated Property
η	0.0002502	Pa×s	526.05	Calculated Property
η	0.0001655	Pa×s	558.61	Calculated Property
η	0.0001145	Pa×s	591.17	Calculated Property
η	0.0000824	Pa×s	623.73	Calculated Property
η	0.0000612	Pa×s	656.29	Calculated Property
η	0.0000468	Pa×s	688.86	Calculated Property
η	0.0000366	Pa×s	721.42	Calculated Property
η	0.0000293	Pa×s	753.98	Calculated Property
η	0.0000239	Pa×s	786.54	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-isopropoxyphenyl octyl ester.

Sources

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

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