Chemical Properties of 4-Hepten-2-ol, (Z)-, 3-methylbutanoate

InChI

InChI=1S/C12H22O2/c1-5-6-7-8-11(4)14-12(13)9-10(2)3/h6-7,10-11H,5,8-9H2,1-4H3/b7-6-

InChI Key

VFIBGALLMLBUTC-SREVYHEPSA-N

Formula

C12H22O2

SMILES

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

Molecular Weight¹

198.30

Other Names

• (Z)-4-Hepten-2-yl 3-methylbutanoate

• 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).
• 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).
• T_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-571.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.36	kJ/mol	Joback Calculated Property
ΔvapH°	61.25	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.320		Crippen Calculated Property
McVol	183.080	ml/mol	McGowan Calculated Property
Inp	[1246.00; 1248.00]
Inp	1246.00		NIST
Inp	1248.00		NIST
Inp	1247.00		NIST
Inp	1248.00		NIST
Tboil	438.52	K	Relay (1.0) Calculated Property
Tc	655.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Pressure, Critical Volume, 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	[261.75; 617.02]	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			-1.57000e-01
Coefficient B			1.12088e+00
Coefficient C			-6.24600e-04
Coefficient D			1.20900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.75	J/mol×K	273.00	Calculated Property
Cp,gas	323.56	J/mol×K	353.78	Calculated Property
Cp,gas	378.90	J/mol×K	434.56	Calculated Property
Cp,gas	428.14	J/mol×K	515.33	Calculated Property
Cp,gas	471.67	J/mol×K	596.11	Calculated Property
Cp,gas	509.87	J/mol×K	676.89	Calculated Property
Cp,gas	543.12	J/mol×K	757.67	Calculated Property
Cp,gas	571.81	J/mol×K	838.44	Calculated Property
Cp,gas	596.32	J/mol×K	919.22	Calculated Property
Cp,gas	617.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0128037; 0.0001653]	Pa×s	[232.25; 501.42]	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			-1.24612e+01
Coefficient B			1.88196e+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.			232.25
Temperature range, max.			501.42
η	0.0128037	Pa×s	232.25	Calculated Property
η	0.0050799	Pa×s	262.16	Calculated Property
η	0.0024355	Pa×s	292.07	Calculated Property
η	0.0013386	Pa×s	321.97	Calculated Property
η	0.0008145	Pa×s	351.88	Calculated Property
η	0.0005357	Pa×s	381.79	Calculated Property
η	0.0003745	Pa×s	411.70	Calculated Property
η	0.0002748	Pa×s	441.61	Calculated Property
η	0.0002097	Pa×s	471.52	Calculated Property
η	0.0001653	Pa×s	501.42	Calculated Property

Similar Compounds

Find more compounds similar to 4-Hepten-2-ol, (Z)-, 3-methylbutanoate.

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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