Chemical Properties of Perfluorononanoic acid (CAS 375-95-1)

InChI

InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

InChI Key

UZUFPBIDKMEQEQ-UHFFFAOYSA-N

Formula

C9HF17O2

SMILES

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

Molecular Weight¹

464.08

CAS

375-95-1

Other Names

• 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoic acid
• Nonanoic acid, heptadecafluoro-
• perfluorononan-1-oic acid

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7350		Relay (1.0) Calculated Property
ΔfG°	-3608.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-3941.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.26	kJ/mol	Joback Calculated Property
ΔvapH°	74.95	kJ/mol	Relay (1.0) Calculated Property
IE	11.54	eV	Relay (1.0) Calculated Property
logPoct/wat	5.080		Crippen Calculated Property
McVol	175.200	ml/mol	McGowan Calculated Property
Pc	1472.49	kPa	Joback Calculated Property
Inp	[1091.00; 1091.00]
Inp	1091.00		NIST
Inp	1091.00		NIST
Tboil	466.56	K	Relay (1.0) Calculated Property
Tc	609.74	K	Relay (1.0) Calculated Property
Tfus	339.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.760	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l 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

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.12; 99.97]	kPa	[372.78; 476.27]
Pvap	1.12	kPa	372.78	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	2.02	kPa	382.69	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	3.12	kPa	390.81	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	5.54	kPa	401.70	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	9.33	kPa	412.92	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	15.19	kPa	423.86	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	22.77	kPa	432.85	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	37.25	kPa	446.11	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	62.07	kPa	461.08	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	99.97	kPa	476.13	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
Pvap	99.97	kPa	476.27	Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[337.73; 626.37]	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			-9.29300e+01
Coefficient B			2.11660e+00
Coefficient C			-2.19160e-03
Coefficient D			7.94300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	337.73	J/mol×K	273.00	Calculated Property
Cp,gas	416.75	J/mol×K	353.78	Calculated Property
Cp,gas	478.17	J/mol×K	434.56	Calculated Property
Cp,gas	524.51	J/mol×K	515.33	Calculated Property
Cp,gas	558.27	J/mol×K	596.11	Calculated Property
Cp,gas	581.97	J/mol×K	676.89	Calculated Property
Cp,gas	598.12	J/mol×K	757.67	Calculated Property
Cp,gas	609.22	J/mol×K	838.44	Calculated Property
Cp,gas	617.81	J/mol×K	919.22	Calculated Property
Cp,gas	626.37	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Perfluorononanoic acid.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor Pressures of Perfluorooctanoic, -nonanoic, -decanoic, -undecanoic, and -dodecanoic Acids
• Joback Method
• McGowan Method
• NIST Webbook

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