Chemical Properties of Dimethylmalonic acid, 2-isopropoxyphenyl tridecyl ester

InChI

InChI=1S/C27H44O5/c1-6-7-8-9-10-11-12-13-14-15-18-21-30-25(28)27(4,5)26(29)32-24-20-17-16-19-23(24)31-22(2)3/h16-17,19-20,22H,6-15,18,21H2,1-5H3

InChI Key

RPYOAPUFBGYSDH-UHFFFAOYSA-N

Formula

C27H44O5

SMILES

CCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccccc1OC(C)C

Molecular Weight¹

448.64

• 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°	58.33	kJ/mol	Joback Calculated Property
log10WS	-6.61		Relay (1.0) Calculated Property
logPoct/wat	7.260		Crippen Calculated Property
McVol	388.280	ml/mol	McGowan Calculated Property
Pc	828.59	kPa	Joback Calculated Property
Inp	[2851.00; 2851.00]
Inp	2851.00		NIST
Inp	2851.00		NIST
Tboil	653.31	K	Relay (1.0) Calculated Property
Tfus	305.14	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	[569.85; 1327.44]	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			8.90200e+00
Coefficient B			2.38940e+00
Coefficient C			-1.28396e-03
Coefficient D			2.13100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	569.85	J/mol×K	273.00	Calculated Property
Cp,gas	702.96	J/mol×K	353.78	Calculated Property
Cp,gas	822.26	J/mol×K	434.56	Calculated Property
Cp,gas	928.42	J/mol×K	515.33	Calculated Property
Cp,gas	1022.14	J/mol×K	596.11	Calculated Property
Cp,gas	1104.07	J/mol×K	676.89	Calculated Property
Cp,gas	1174.89	J/mol×K	757.67	Calculated Property
Cp,gas	1235.28	J/mol×K	838.44	Calculated Property
Cp,gas	1285.90	J/mol×K	919.22	Calculated Property
Cp,gas	1327.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002554; 0.0000147]	Pa×s	[527.30; 843.62]	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			-1.58868e+01
Coefficient B			4.01481e+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.			527.30
Temperature range, max.			843.62
η	0.0002554	Pa×s	527.30	Calculated Property
η	0.0001587	Pa×s	562.45	Calculated Property
η	0.0001043	Pa×s	597.59	Calculated Property
η	0.0000718	Pa×s	632.74	Calculated Property
η	0.0000514	Pa×s	667.89	Calculated Property
η	0.0000381	Pa×s	703.03	Calculated Property
η	0.0000290	Pa×s	738.18	Calculated Property
η	0.0000227	Pa×s	773.33	Calculated Property
η	0.0000181	Pa×s	808.47	Calculated Property
η	0.0000147	Pa×s	843.62	Calculated Property

Similar Compounds

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

Sources

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

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