Chemical Properties of Dimethylmalonic acid, 3-methylphenyl pentyl ester

InChI

InChI=1S/C17H24O4/c1-5-6-7-11-20-15(18)17(3,4)16(19)21-14-10-8-9-13(2)12-14/h8-10,12H,5-7,11H2,1-4H3

InChI Key

UKQBHTRCKBDOMX-UHFFFAOYSA-N

Formula

C17H24O4

SMILES

CCCCCOC(=O)C(C)(C)C(=O)Oc1cccc(C)c1

Molecular Weight¹

292.37

• 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).
• IE : Ionization energy (eV).
• 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°	34.76	kJ/mol	Joback Calculated Property
IE	8.48	eV	Relay (1.0) Calculated Property
log10WS	-4.26		Relay (1.0) Calculated Property
logPoct/wat	3.660		Crippen Calculated Property
McVol	241.510	ml/mol	McGowan Calculated Property
Pc	1593.62	kPa	Joback Calculated Property
Inp	[1927.00; 1927.00]
Inp	1927.00		NIST
Inp	1927.00		NIST
Tboil	588.69	K	Relay (1.0) Calculated Property
Tfus	274.25	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 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	[342.62; 792.49]	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			-5.82600e+00
Coefficient B			1.49668e+00
Coefficient C			-8.47760e-04
Coefficient D			1.49400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	342.62	J/mol×K	273.00	Calculated Property
Cp,gas	424.18	J/mol×K	353.78	Calculated Property
Cp,gas	496.73	J/mol×K	434.56	Calculated Property
Cp,gas	560.77	J/mol×K	515.33	Calculated Property
Cp,gas	616.76	J/mol×K	596.11	Calculated Property
Cp,gas	665.17	J/mol×K	676.89	Calculated Property
Cp,gas	706.48	J/mol×K	757.67	Calculated Property
Cp,gas	741.15	J/mol×K	838.44	Calculated Property
Cp,gas	769.67	J/mol×K	919.22	Calculated Property
Cp,gas	792.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012895; 0.0000855]	Pa×s	[407.37; 656.41]	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			-1.38050e+01
Coefficient B			2.91330e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			407.37
Temperature range, max.			656.41
η	0.0012895	Pa×s	407.37	Calculated Property
η	0.0008182	Pa×s	435.04	Calculated Property
η	0.0005482	Pa×s	462.71	Calculated Property
η	0.0003843	Pa×s	490.38	Calculated Property
η	0.0002798	Pa×s	518.05	Calculated Property
η	0.0002104	Pa×s	545.73	Calculated Property
η	0.0001626	Pa×s	573.40	Calculated Property
η	0.0001287	Pa×s	601.07	Calculated Property
η	0.0001040	Pa×s	628.74	Calculated Property
η	0.0000855	Pa×s	656.41	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 3-methylphenyl pentyl ester.

Sources

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

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