Chemical Properties of 1-Dodecanol, heptafluorobutyrate (CAS 6222-08-8)

InChI

InChI=1S/C16H25F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13(24)14(17,18)15(19,20)16(21,22)23/h2-12H2,1H3

InChI Key

VHUDBNCZZWHQHU-UHFFFAOYSA-N

Formula

C16H25F7O2

SMILES

CCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

382.36

CAS

6222-08-8

Other Names

• Heptafluorobutyric acid, dodecyl ester
• Dodecyl heptafluorobutanoate

• 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).
• 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	-2088.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.88	kJ/mol	Joback Calculated Property
ΔvapH°	80.07	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.97		Relay (1.0) Calculated Property
logPoct/wat	6.283		Crippen Calculated Property
McVol	256.130	ml/mol	McGowan Calculated Property
Pc	1105.94	kPa	Joback Calculated Property
Inp	[1474.00; 1486.30]
Inp	1480.00		NIST
Inp	1474.00		NIST
Inp	1486.30		NIST
Inp	1480.00		NIST
Inp	1474.00		NIST
Inp	1486.30		NIST
I	[1505.00; 1505.00]
I	1505.00		NIST
I	1505.00		NIST
Tboil	509.33	K	Relay (1.0) Calculated Property
Tc	626.35	K	Relay (1.0) Calculated Property
Tfus	246.33	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[414.25; 906.79]	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			-1.70290e+01
Coefficient B			1.92902e+00
Coefficient C			-1.38220e-03
Coefficient D			3.77000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	414.25	J/mol×K	273.00	Calculated Property
Cp,gas	509.11	J/mol×K	353.78	Calculated Property
Cp,gas	591.16	J/mol×K	434.56	Calculated Property
Cp,gas	661.59	J/mol×K	515.33	Calculated Property
Cp,gas	721.58	J/mol×K	596.11	Calculated Property
Cp,gas	772.33	J/mol×K	676.89	Calculated Property
Cp,gas	815.04	J/mol×K	757.67	Calculated Property
Cp,gas	850.89	J/mol×K	838.44	Calculated Property
Cp,gas	881.07	J/mol×K	919.22	Calculated Property
Cp,gas	906.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Dodecanol, heptafluorobutyrate.

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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