Chemical Properties of Pentafluoropropionic acid, butyl ester (CAS 680-28-4)

InChI

InChI=1S/C7H9F5O2/c1-2-3-4-14-5(13)6(8,9)7(10,11)12/h2-4H2,1H3

InChI Key

DUTTZBRMOIAYKM-UHFFFAOYSA-N

Formula

C7H9F5O2

SMILES

CCCCOC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

220.14

CAS

680-28-4

Other Names

• Butyl pentafluoropropionate

• ω : Acentric Factor.
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4624		Relay (1.0) Calculated Property
ΔfH°gas	-1514.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.83	kJ/mol	Joback Calculated Property
ΔvapH°	43.15	kJ/mol	Relay (1.0) Calculated Property
IE	11.17	eV	Relay (1.0) Calculated Property
log10WS	-3.06		Relay (1.0) Calculated Property
logPoct/wat	2.527		Crippen Calculated Property
McVol	125.780	ml/mol	McGowan Calculated Property
Pc	2329.27	kPa	Joback Calculated Property
Inp	[685.00; 708.00]
Inp	685.00		NIST
Inp	685.30		NIST
Inp	687.00		NIST
Inp	708.00		NIST
Inp	708.00		NIST
Inp	685.00		NIST
I	[760.00; 760.00]
I	760.00		NIST
I	760.00		NIST
Tboil	377.68	K	Relay (1.0) Calculated Property
Tc	500.20	K	Relay (1.0) Calculated Property
Tfus	194.92	K	Relay (1.0) Calculated Property
Vc	0.473	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[208.39; 426.86]	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			3.44300e+00
Coefficient B			9.24620e-01
Coefficient C			-6.88000e-04
Coefficient D			1.86800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	208.39	J/mol×K	273.00	Calculated Property
Cp,gas	252.72	J/mol×K	353.78	Calculated Property
Cp,gas	290.65	J/mol×K	434.56	Calculated Property
Cp,gas	322.78	J/mol×K	515.33	Calculated Property
Cp,gas	349.71	J/mol×K	596.11	Calculated Property
Cp,gas	372.01	J/mol×K	676.89	Calculated Property
Cp,gas	390.29	J/mol×K	757.67	Calculated Property
Cp,gas	405.13	J/mol×K	838.44	Calculated Property
Cp,gas	417.13	J/mol×K	919.22	Calculated Property
Cp,gas	426.86	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentafluoropropionic acid, butyl ester.

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.
These property values are available through the Cheméo API. A free account gives you an access key.