Chemical Properties of 1-Heptafluorobutyryloxy-2-phenylethane (CAS 81089-49-8)

InChI

InChI=1S/C12H9F7O2/c13-10(14,11(15,16)12(17,18)19)9(20)21-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

InChI Key

HUHVUDFNUXMVGY-UHFFFAOYSA-N

Formula

C12H9F7O2

SMILES

O=C(OCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

318.19

CAS

81089-49-8

Other Names

• 2-Phenylethanol, heptafluorobutanoate

• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5569		Relay (1.0) Calculated Property
ΔfG°	-1426.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-1766.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.98	kJ/mol	Joback Calculated Property
ΔvapH°	68.43	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-4.51		Relay (1.0) Calculated Property
logPoct/wat	3.605		Crippen Calculated Property
McVol	176.010	ml/mol	McGowan Calculated Property
Pc	1973.55	kPa	Joback Calculated Property
Inp	[1157.00; 1157.00]
Inp	1157.00		NIST
Inp	1157.00		NIST
Tboil	483.71	K	Relay (1.0) Calculated Property
Tc	641.75	K	Relay (1.0) Calculated Property
Tfus	227.61	K	Relay (1.0) Calculated Property
Vc	0.645	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[461.15; 526.27]	J/mol×K	[562.13; 738.93]
Cp,gas	461.15	J/mol×K	562.13	Joback Calculated Property
Cp,gas	474.18	J/mol×K	591.60	Joback Calculated Property
Cp,gas	486.27	J/mol×K	621.06	Joback Calculated Property
Cp,gas	497.47	J/mol×K	650.53	Joback Calculated Property
Cp,gas	507.83	J/mol×K	680.00	Joback Calculated Property
Cp,gas	517.41	J/mol×K	709.47	Joback Calculated Property
Cp,gas	526.27	J/mol×K	738.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Heptafluorobutyryloxy-2-phenylethane.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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