Chemical Properties of 3-Heptene, 2,2,4,6,6-pentamethyl- (CAS 123-48-8)

InChI

InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+

InChI Key

NBUMCEJRJRRLCA-CSKARUKUSA-N

Formula

C12H24

SMILES

CC(=CC(C)(C)C)CC(C)(C)C

Molecular Weight¹

168.32

CAS

123-48-8

Other Names

• 2,2,4,6,6-Pentamethyl-3-heptene
• 2,2,4,6,6-Pentamethyl-3-heptene,c&t
• 2,2,4,6,6-Pentamethylheptene-3
• 2,2,4,6,6-pentamethylhept-3-ene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[243.28; 610.50]	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			-7.08390e+01
Coefficient B			1.41544e+00
Coefficient C			-1.05870e-03
Coefficient D			3.24600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	243.28	J/mol×K	273.00	Calculated Property
Cp,gas	311.78	J/mol×K	353.78	Calculated Property
Cp,gas	370.96	J/mol×K	434.56	Calculated Property
Cp,gas	421.85	J/mol×K	515.33	Calculated Property
Cp,gas	465.47	J/mol×K	596.11	Calculated Property
Cp,gas	502.85	J/mol×K	676.89	Calculated Property
Cp,gas	535.02	J/mol×K	757.67	Calculated Property
Cp,gas	563.00	J/mol×K	838.44	Calculated Property
Cp,gas	587.82	J/mol×K	919.22	Calculated Property
Cp,gas	610.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[340.46; 481.16]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50658e+01
Coefficient B			-4.03714e+03
Coefficient C			-6.72790e+01
Temperature range, min.			340.46
Temperature range, max.			481.16
Pvap	1.33	kPa	340.46	Calculated Property
Pvap	2.97	kPa	356.09	Calculated Property
Pvap	6.08	kPa	371.73	Calculated Property
Pvap	11.62	kPa	387.36	Calculated Property
Pvap	20.91	kPa	402.99	Calculated Property
Pvap	35.71	kPa	418.63	Calculated Property
Pvap	58.26	kPa	434.26	Calculated Property
Pvap	91.32	kPa	449.89	Calculated Property
Pvap	138.18	kPa	465.53	Calculated Property
Pvap	202.65	kPa	481.16	Calculated Property

Similar Compounds

Find more compounds similar to 3-Heptene, 2,2,4,6,6-pentamethyl-.

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
• The Yaws Handbook of Vapor Pressure

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