Chemical Properties of Diethylmalonic acid, heptadecyl 2-isopropoxyphenyl ester

InChI

InChI=1S/C33H56O5/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-36-31(34)33(7-2,8-3)32(35)38-30-26-23-22-25-29(30)37-28(4)5/h22-23,25-26,28H,6-21,24,27H2,1-5H3

InChI Key

OEHNAUQGGPXAPO-UHFFFAOYSA-N

Formula

C33H56O5

SMILES

CCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1OC(C)C

Molecular Weight¹

532.79

• 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°	73.87	kJ/mol	Joback Calculated Property
log10WS	-8.00		Relay (1.0) Calculated Property
logPoct/wat	9.600		Crippen Calculated Property
McVol	472.820	ml/mol	McGowan Calculated Property
Pc	609.66	kPa	Joback Calculated Property
Inp	[3458.00; 3458.00]
Inp	3458.00		NIST
Inp	3458.00		NIST
Tboil	702.01	K	Relay (1.0) Calculated Property
Tfus	319.67	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	[697.13; 1636.99]	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			3.44800e+00
Coefficient B			2.95940e+00
Coefficient C			-1.61036e-03
Coefficient D			2.84500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	697.13	J/mol×K	273.00	Calculated Property
Cp,gas	861.46	J/mol×K	353.78	Calculated Property
Cp,gas	1008.72	J/mol×K	434.56	Calculated Property
Cp,gas	1139.80	J/mol×K	515.33	Calculated Property
Cp,gas	1255.61	J/mol×K	596.11	Calculated Property
Cp,gas	1357.03	J/mol×K	676.89	Calculated Property
Cp,gas	1444.99	J/mol×K	757.67	Calculated Property
Cp,gas	1520.36	J/mol×K	838.44	Calculated Property
Cp,gas	1584.06	J/mol×K	919.22	Calculated Property
Cp,gas	1636.99	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001000; 0.0000049]	Pa×s	[594.92; 980.07]	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			-1.69088e+01
Coefficient B			4.57977e+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.			594.92
Temperature range, max.			980.07
η	0.0001000	Pa×s	594.92	Calculated Property
η	0.0000596	Pa×s	637.71	Calculated Property
η	0.0000380	Pa×s	680.51	Calculated Property
η	0.0000255	Pa×s	723.30	Calculated Property
η	0.0000179	Pa×s	766.10	Calculated Property
η	0.0000130	Pa×s	808.89	Calculated Property
η	0.0000098	Pa×s	851.69	Calculated Property
η	0.0000076	Pa×s	894.48	Calculated Property
η	0.0000060	Pa×s	937.28	Calculated Property
η	0.0000049	Pa×s	980.07	Calculated Property

Similar Compounds

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

Sources

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

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