Chemical Properties of 4-Pentenoic acid, 2-methyl-, 4-methyl-2-pentyl ester

InChI

InChI=1S/C12H22O2/c1-6-7-10(4)12(13)14-11(5)8-9(2)3/h6,9-11H,1,7-8H2,2-5H3

InChI Key

PWISOICVELVVDM-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

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

Molecular Weight¹

198.31

• 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°	19.36	kJ/mol	Joback Calculated Property
logPoct/wat	3.176		Crippen Calculated Property
McVol	183.080	ml/mol	McGowan Calculated Property
Inp	[1214.00; 1214.00]
Inp	1214.00		NIST
Inp	1214.00		NIST
Tboil	459.41	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	[265.63; 619.63]	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			9.35200e+00
Coefficient B			1.08678e+00
Coefficient C			-5.66900e-04
Coefficient D			9.04000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	265.63	J/mol×K	273.00	Calculated Property
Cp,gas	326.88	J/mol×K	353.78	Calculated Property
Cp,gas	381.98	J/mol×K	434.56	Calculated Property
Cp,gas	431.23	J/mol×K	515.33	Calculated Property
Cp,gas	474.90	J/mol×K	596.11	Calculated Property
Cp,gas	513.28	J/mol×K	676.89	Calculated Property
Cp,gas	546.65	J/mol×K	757.67	Calculated Property
Cp,gas	575.32	J/mol×K	838.44	Calculated Property
Cp,gas	599.55	J/mol×K	919.22	Calculated Property
Cp,gas	619.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0211490; 0.0001877]	Pa×s	[220.57; 495.45]	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			-1.23722e+01
Coefficient B			1.87838e+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.			220.57
Temperature range, max.			495.45
η	0.0211490	Pa×s	220.57	Calculated Property
η	0.0075068	Pa×s	251.11	Calculated Property
η	0.0033357	Pa×s	281.65	Calculated Property
η	0.0017371	Pa×s	312.20	Calculated Property
η	0.0010162	Pa×s	342.74	Calculated Property
η	0.0006490	Pa×s	373.28	Calculated Property
η	0.0004436	Pa×s	403.82	Calculated Property
η	0.0003198	Pa×s	434.36	Calculated Property
η	0.0002407	Pa×s	464.91	Calculated Property
η	0.0001877	Pa×s	495.45	Calculated Property

Similar Compounds

Find more compounds similar to 4-Pentenoic acid, 2-methyl-, 4-methyl-2-pentyl 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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