Chemical Properties of Diethylmalonic acid, monochloride, 1-phenylpropyl ester

InChI

InChI=1S/C16H21ClO3/c1-4-13(12-10-8-7-9-11-12)20-15(19)16(5-2,6-3)14(17)18/h7-11,13H,4-6H2,1-3H3

InChI Key

ZXWZQVWUEBQBKK-UHFFFAOYSA-N

Formula

C16H21ClO3

SMILES

CCC(OC(=O)C(CC)(CC)C(=O)Cl)c1ccccc1

Molecular Weight¹

296.79

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.46	kJ/mol	Joback Calculated Property
logPoct/wat	4.253		Crippen Calculated Property
McVol	233.790	ml/mol	McGowan Calculated Property
Inp	[1813.00; 1813.00]
Inp	1813.00		NIST
Inp	1813.00		NIST
Tboil	572.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[316.54; 733.66]	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			-2.60570e+01
Coefficient B			1.50066e+00
Coefficient C			-9.59900e-04
Coefficient D			2.18960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	316.54	J/mol×K	273.00	Calculated Property
Cp,gas	394.40	J/mol×K	353.78	Calculated Property
Cp,gas	462.77	J/mol×K	434.56	Calculated Property
Cp,gas	522.33	J/mol×K	515.33	Calculated Property
Cp,gas	573.79	J/mol×K	596.11	Calculated Property
Cp,gas	617.82	J/mol×K	676.89	Calculated Property
Cp,gas	655.14	J/mol×K	757.67	Calculated Property
Cp,gas	686.42	J/mol×K	838.44	Calculated Property
Cp,gas	712.37	J/mol×K	919.22	Calculated Property
Cp,gas	733.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018976; 0.0001113]	Pa×s	[406.10; 668.21]	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			-1.34970e+01
Coefficient B			2.93601e+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.			406.10
Temperature range, max.			668.21
η	0.0018976	Pa×s	406.10	Calculated Property
η	0.0011697	Pa×s	435.22	Calculated Property
η	0.0007662	Pa×s	464.35	Calculated Property
η	0.0005276	Pa×s	493.47	Calculated Property
η	0.0003787	Pa×s	522.59	Calculated Property
η	0.0002815	Pa×s	551.71	Calculated Property
η	0.0002156	Pa×s	580.84	Calculated Property
η	0.0001694	Pa×s	609.96	Calculated Property
η	0.0001360	Pa×s	639.08	Calculated Property
η	0.0001113	Pa×s	668.21	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, monochloride, 1-phenylpropyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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