Chemical Properties of 3-Octanol, 3,7-dimethyl-, acetate (CAS 20780-48-7)

InChI

InChI=1S/C12H24O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10H,6-9H2,1-5H3

InChI Key

RBKRCARRXLFUGJ-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

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

Molecular Weight¹

200.32

CAS

20780-48-7

Other Names

• Tetrahydrolinalyl acetate
• 3,7-dimethyloctan-3-yl acetate

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-659.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.27	kJ/mol	Joback Calculated Property
ΔvapH°	63.98	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.50		Relay (1.0) Calculated Property
logPoct/wat	3.545		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1829.41	kPa	Joback Calculated Property
Inp	[1221.10; 1234.00]
Inp	1221.10		NIST
Inp	1224.00		NIST
Inp	1224.00		NIST
Inp	1234.00		NIST
Inp	1221.10		NIST
I	[1422.00; 1438.00]
I	1438.00		NIST
I	1422.00		NIST
I	1438.00		NIST
Tboil	485.43	K	Relay (1.0) Calculated Property
Tc	664.00	K	Relay (1.0) Calculated Property
Tfus	221.81	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[459.94; 551.86]	J/mol×K	[528.71; 708.28]
Cp,gas	459.94	J/mol×K	528.71	Joback Calculated Property
Cp,gas	477.27	J/mol×K	558.64	Joback Calculated Property
Cp,gas	493.76	J/mol×K	588.57	Joback Calculated Property
Cp,gas	509.44	J/mol×K	618.49	Joback Calculated Property
Cp,gas	524.34	J/mol×K	648.42	Joback Calculated Property
Cp,gas	538.47	J/mol×K	678.35	Joback Calculated Property
Cp,gas	551.86	J/mol×K	708.28	Joback Calculated Property
η	[0.0001542; 0.0112367]	Pa×s	[254.75; 528.71]
η	0.0112367	Pa×s	254.75	Joback Calculated Property
η	0.0031938	Pa×s	300.41	Joback Calculated Property
η	0.0012652	Pa×s	346.07	Joback Calculated Property
η	0.0006219	Pa×s	391.73	Joback Calculated Property
η	0.0003546	Pa×s	437.39	Joback Calculated Property
η	0.0002248	Pa×s	483.05	Joback Calculated Property
η	0.0001542	Pa×s	528.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Octanol, 3,7-dimethyl-, acetate.

Sources

• Cheméo Relay (1.0)
• 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.
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