Chemical Properties of Dimethylmalonic acid, hexadecyl 2-isopropoxyphenyl ester

InChI

InChI=1S/C30H50O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-33-28(31)30(4,5)29(32)35-27-23-20-19-22-26(27)34-25(2)3/h19-20,22-23,25H,6-18,21,24H2,1-5H3

InChI Key

VRMQUQNACGGLIQ-UHFFFAOYSA-N

Formula

C30H50O5

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccccc1OC(C)C

Molecular Weight¹

490.72

• 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°	66.10	kJ/mol	Joback Calculated Property
log10WS	-7.44		Relay (1.0) Calculated Property
logPoct/wat	8.430		Crippen Calculated Property
McVol	430.550	ml/mol	McGowan Calculated Property
Pc	706.58	kPa	Joback Calculated Property
Inp	[3174.00; 3174.00]
Inp	3174.00		NIST
Inp	3174.00		NIST
Tboil	674.07	K	Relay (1.0) Calculated Property
Tfus	310.69	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	[633.49; 1482.21]	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			6.17500e+00
Coefficient B			2.67440e+00
Coefficient C			-1.44716e-03
Coefficient D			2.48800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	633.49	J/mol×K	273.00	Calculated Property
Cp,gas	782.21	J/mol×K	353.78	Calculated Property
Cp,gas	915.49	J/mol×K	434.56	Calculated Property
Cp,gas	1034.11	J/mol×K	515.33	Calculated Property
Cp,gas	1138.87	J/mol×K	596.11	Calculated Property
Cp,gas	1230.55	J/mol×K	676.89	Calculated Property
Cp,gas	1309.94	J/mol×K	757.67	Calculated Property
Cp,gas	1377.82	J/mol×K	838.44	Calculated Property
Cp,gas	1434.98	J/mol×K	919.22	Calculated Property
Cp,gas	1482.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001608; 0.0000086]	Pa×s	[561.11; 907.58]	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			-1.63941e+01
Coefficient B			4.29729e+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.			561.11
Temperature range, max.			907.58
η	0.0001608	Pa×s	561.11	Calculated Property
η	0.0000983	Pa×s	599.61	Calculated Property
η	0.0000638	Pa×s	638.10	Calculated Property
η	0.0000435	Pa×s	676.60	Calculated Property
η	0.0000309	Pa×s	715.10	Calculated Property
η	0.0000227	Pa×s	753.59	Calculated Property
η	0.0000172	Pa×s	792.09	Calculated Property
η	0.0000134	Pa×s	830.59	Calculated Property
η	0.0000107	Pa×s	869.08	Calculated Property
η	0.0000086	Pa×s	907.58	Calculated Property

Similar Compounds

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

Sources

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

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