Chemical Properties of 3-Octanol, 2,6-dimethyl-, acetate (CAS 123232-57-5)

InChI

InChI=1S/C12H24O2/c1-6-10(4)7-8-12(9(2)3)14-11(5)13/h9-10,12H,6-8H2,1-5H3

InChI Key

JEBRLPRSVRFFNS-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

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

Molecular Weight¹

200.32

CAS

123232-57-5

Other Names

• 2,6-Dimethyl-3-octylacetate

• 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).
• 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).
• 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°	20.64	kJ/mol	Joback Calculated Property
ΔvapH°	65.65	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	Relay (1.0) Calculated Property
logPoct/wat	3.400		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Inp	[1372.00; 1372.00]
Inp	1372.00		NIST
Inp	1372.00		NIST
Tboil	483.51	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, 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	[275.44; 648.14]	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			1.23430e+01
Coefficient B			1.10680e+00
Coefficient C			-5.44000e-04
Coefficient D			7.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	275.44	J/mol×K	273.00	Calculated Property
Cp,gas	339.05	J/mol×K	353.78	Calculated Property
Cp,gas	396.57	J/mol×K	434.56	Calculated Property
Cp,gas	448.24	J/mol×K	515.33	Calculated Property
Cp,gas	494.27	J/mol×K	596.11	Calculated Property
Cp,gas	534.91	J/mol×K	676.89	Calculated Property
Cp,gas	570.39	J/mol×K	757.67	Calculated Property
Cp,gas	600.93	J/mol×K	838.44	Calculated Property
Cp,gas	626.77	J/mol×K	919.22	Calculated Property
Cp,gas	648.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0233447; 0.0001885]	Pa×s	[222.33; 495.50]	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			-1.24991e+01
Coefficient B			1.94354e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			222.33
Temperature range, max.			495.50
η	0.0233447	Pa×s	222.33	Calculated Property
η	0.0081689	Pa×s	252.68	Calculated Property
η	0.0035805	Pa×s	283.03	Calculated Property
η	0.0018412	Pa×s	313.39	Calculated Property
η	0.0010648	Pa×s	343.74	Calculated Property
η	0.0006731	Pa×s	374.09	Calculated Property
η	0.0004557	Pa×s	404.44	Calculated Property
η	0.0003259	Pa×s	434.79	Calculated Property
η	0.0002434	Pa×s	465.14	Calculated Property
η	0.0001885	Pa×s	495.50	Calculated Property

Similar Compounds

Find more compounds similar to 3-Octanol, 2,6-dimethyl-, acetate.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.