Chemical Properties of Dimethylmalonic acid, heptadecyl 2-isopropoxyphenyl ester

InChI

InChI=1S/C31H52O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-29(32)31(4,5)30(33)36-28-24-21-20-23-27(28)35-26(2)3/h20-21,23-24,26H,6-19,22,25H2,1-5H3

InChI Key

VGXOFRSHXRJYRL-UHFFFAOYSA-N

Formula

C31H52O5

SMILES

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

Molecular Weight¹

504.74

• 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°	68.69	kJ/mol	Joback Calculated Property
log10WS	-7.71		Relay (1.0) Calculated Property
logPoct/wat	8.820		Crippen Calculated Property
McVol	444.640	ml/mol	McGowan Calculated Property
Pc	671.85	kPa	Joback Calculated Property
Inp	[3276.00; 3276.00]
Inp	3276.00		NIST
Inp	3276.00		NIST
Tboil	680.91	K	Relay (1.0) Calculated Property
Tfus	312.39	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	[654.71; 1533.81]	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			5.26600e+00
Coefficient B			2.76940e+00
Coefficient C			-1.50156e-03
Coefficient D			2.60700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	654.71	J/mol×K	273.00	Calculated Property
Cp,gas	808.63	J/mol×K	353.78	Calculated Property
Cp,gas	946.57	J/mol×K	434.56	Calculated Property
Cp,gas	1069.34	J/mol×K	515.33	Calculated Property
Cp,gas	1177.78	J/mol×K	596.11	Calculated Property
Cp,gas	1272.71	J/mol×K	676.89	Calculated Property
Cp,gas	1354.95	J/mol×K	757.67	Calculated Property
Cp,gas	1425.33	J/mol×K	838.44	Calculated Property
Cp,gas	1484.68	J/mol×K	919.22	Calculated Property
Cp,gas	1533.81	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001374; 0.0000072]	Pa×s	[572.38; 930.70]	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			-1.65649e+01
Coefficient B			4.39145e+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.			572.38
Temperature range, max.			930.70
η	0.0001374	Pa×s	572.38	Calculated Property
η	0.0000834	Pa×s	612.19	Calculated Property
η	0.0000538	Pa×s	652.01	Calculated Property
η	0.0000365	Pa×s	691.82	Calculated Property
η	0.0000259	Pa×s	731.63	Calculated Property
η	0.0000190	Pa×s	771.45	Calculated Property
η	0.0000143	Pa×s	811.26	Calculated Property
η	0.0000111	Pa×s	851.07	Calculated Property
η	0.0000088	Pa×s	890.89	Calculated Property
η	0.0000072	Pa×s	930.70	Calculated Property

Similar Compounds

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

Sources

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

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