Chemical Properties of Dimethylmalonic acid, pentyl phenyl ester

InChI

InChI=1S/C16H22O4/c1-4-5-9-12-19-14(17)16(2,3)15(18)20-13-10-7-6-8-11-13/h6-8,10-11H,4-5,9,12H2,1-3H3

InChI Key

XWVPCTNKPBVNHQ-UHFFFAOYSA-N

Formula

C16H22O4

SMILES

CCCCCOC(=O)C(C)(C)C(=O)Oc1ccccc1

Molecular Weight¹

278.34

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7198		Relay (1.0) Calculated Property
ΔfH°gas	-732.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.40	kJ/mol	Joback Calculated Property
ΔvapH°	80.42	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.90		Relay (1.0) Calculated Property
logPoct/wat	3.352		Crippen Calculated Property
McVol	227.420	ml/mol	McGowan Calculated Property
Pc	1870.79	kPa	Joback Calculated Property
Inp	[1816.00; 1816.00]
Inp	1816.00		NIST
Inp	1816.00		NIST
Tboil	572.64	K	Relay (1.0) Calculated Property
Tc	788.24	K	Relay (1.0) Calculated Property
Tfus	284.34	K	Relay (1.0) Calculated Property
Vc	0.842	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[651.40; 729.50]	J/mol×K	[741.51; 951.19]
Cp,gas	651.40	J/mol×K	741.51	Joback Calculated Property
Cp,gas	667.00	J/mol×K	776.46	Joback Calculated Property
Cp,gas	681.51	J/mol×K	811.40	Joback Calculated Property
Cp,gas	694.98	J/mol×K	846.35	Joback Calculated Property
Cp,gas	707.44	J/mol×K	881.30	Joback Calculated Property
Cp,gas	718.93	J/mol×K	916.25	Joback Calculated Property
Cp,gas	729.50	J/mol×K	951.19	Joback Calculated Property
η	[0.0000767; 0.0009978]	Pa×s	[443.24; 741.51]
η	0.0009978	Pa×s	443.24	Joback Calculated Property
η	0.0005244	Pa×s	492.95	Joback Calculated Property
η	0.0003101	Pa×s	542.66	Joback Calculated Property
η	0.0002003	Pa×s	592.38	Joback Calculated Property
η	0.0001384	Pa×s	642.09	Joback Calculated Property
η	0.0001008	Pa×s	691.80	Joback Calculated Property
η	0.0000767	Pa×s	741.51	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, pentyl phenyl ester.

Sources

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

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