Chemical Properties of 2-Amino-1-phenylethanol, N,O-bis(heptafluorobutyryl)- (CAS 959257-87-5)

InChI

InChI=1S/C16H9F14NO3/c17-11(18,13(21,22)15(25,26)27)9(32)31-6-8(7-4-2-1-3-5-7)34-10(33)12(19,20)14(23,24)16(28,29)30/h1-5,8H,6H2,(H,31,32)

InChI Key

NXKYNDOXUWFJJJ-UHFFFAOYSA-N

Formula

C16H9F14NO3

SMILES

O=C(NCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

529.23

CAS

959257-87-5

• 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).
• 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
ΔfG°	-2789.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-3244.27	kJ/mol	Joback Calculated Property
ΔfusH°	35.83	kJ/mol	Joback Calculated Property
ΔvapH°	56.22	kJ/mol	Joback Calculated Property
log10WS	-6.49		Crippen Calculated Property
logPoct/wat	5.053		Crippen Calculated Property
McVol	256.310	ml/mol	McGowan Calculated Property
Pc	1267.35	kPa	Joback Calculated Property
Inp	[1381.00; 1381.00]
Inp	1381.00		NIST
Inp	1381.00		NIST
Tboil	742.45	K	Joback Calculated Property
Tc	915.10	K	Joback Calculated Property
Tfus	479.03	K	Joback Calculated Property
Vc	1.069	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[799.76; 850.06]	J/mol×K	[742.45; 915.10]
Cp,gas	799.76	J/mol×K	742.45	Joback Calculated Property
Cp,gas	810.05	J/mol×K	771.23	Joback Calculated Property
Cp,gas	819.45	J/mol×K	800.00	Joback Calculated Property
Cp,gas	828.05	J/mol×K	828.78	Joback Calculated Property
Cp,gas	835.96	J/mol×K	857.55	Joback Calculated Property
Cp,gas	843.27	J/mol×K	886.33	Joback Calculated Property
Cp,gas	850.06	J/mol×K	915.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Amino-1-phenylethanol, N,O-bis(heptafluorobutyryl)-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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