Chemical Properties of Heptacosyl heptafluorobutyrate

InChI

InChI=1S/C31H55F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-40-28(39)29(32,33)30(34,35)31(36,37)38/h2-27H2,1H3

InChI Key

FWXWZVBDHSMBHR-UHFFFAOYSA-N

Formula

C31H55F7O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

592.77

Other Names

• Heptacosyl 2,2,3,3,4,4,4-heptafluorobutanoate
• 1-Heptacosanol, heptafluorobutyrate
• Heptacosyl perfluorobutyrate

• 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.
• 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	-2378.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	79.73	kJ/mol	Joback Calculated Property
ΔvapH°	141.59	kJ/mol	Relay (1.0) Calculated Property
log10WS	-11.12		Relay (1.0) Calculated Property
logPoct/wat	12.135		Crippen Calculated Property
McVol	467.480	ml/mol	McGowan Calculated Property
Pc	505.67	kPa	Joback Calculated Property
Inp	[2891.60; 2891.60]
Inp	2891.60		NIST
Inp	2891.60		NIST
Tboil	657.90	K	Relay (1.0) Calculated Property
Tc	769.03	K	Relay (1.0) Calculated Property
Tfus	299.60	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	[732.46; 1680.66]	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			-3.06640e+01
Coefficient B			3.35402e+00
Coefficient C			-2.19820e-03
Coefficient D			5.55500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	732.46	J/mol×K	273.00	Calculated Property
Cp,gas	905.39	J/mol×K	353.78	Calculated Property
Cp,gas	1057.32	J/mol×K	434.56	Calculated Property
Cp,gas	1190.03	J/mol×K	515.33	Calculated Property
Cp,gas	1305.25	J/mol×K	596.11	Calculated Property
Cp,gas	1404.75	J/mol×K	676.89	Calculated Property
Cp,gas	1490.28	J/mol×K	757.67	Calculated Property
Cp,gas	1563.61	J/mol×K	838.44	Calculated Property
Cp,gas	1626.48	J/mol×K	919.22	Calculated Property
Cp,gas	1680.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Heptacosyl heptafluorobutyrate.

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.
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