Chemical Properties of l-Valine, n-heptafluorobutyryl-, hexyl ester

InChI

InChI=1S/C15H22F7NO3/c1-4-5-6-7-8-26-11(24)10(9(2)3)23-12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3,(H,23,25)

InChI Key

FYDSVYCRZSEXAA-UHFFFAOYSA-N

Formula

C15H22F7NO3

SMILES

CCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C

Molecular Weight¹

397.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ΔfusH°	37.95	kJ/mol	Joback Calculated Property
log10WS	-5.46		Relay (1.0) Calculated Property
logPoct/wat	4.084		Crippen Calculated Property
McVol	253.590	ml/mol	McGowan Calculated Property
Inp	[1511.00; 1511.00]
Inp	1511.00		NIST
Inp	1511.00		NIST
Tboil	511.26	K	Relay (1.0) Calculated Property
Tfus	306.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[409.52; 882.19]	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			-1.33350e+01
Coefficient B			1.89406e+00
Coefficient C			-1.36410e-03
Coefficient D			3.65560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	409.52	J/mol×K	273.00	Calculated Property
Cp,gas	502.20	J/mol×K	353.78	Calculated Property
Cp,gas	582.14	J/mol×K	434.56	Calculated Property
Cp,gas	650.50	J/mol×K	515.33	Calculated Property
Cp,gas	708.44	J/mol×K	596.11	Calculated Property
Cp,gas	757.11	J/mol×K	676.89	Calculated Property
Cp,gas	797.66	J/mol×K	757.67	Calculated Property
Cp,gas	831.25	J/mol×K	838.44	Calculated Property
Cp,gas	859.04	J/mol×K	919.22	Calculated Property
Cp,gas	882.18	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to l-Valine, n-heptafluorobutyryl-, hexyl ester.

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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