Chemical Properties of Nerol, Gly, TFA

InChI

InChI=1S/C24H24F12O10/c1-11(2)8-6-4-3-5-7-9-41-16-15(46-20(40)24(34,35)36)14(45-19(39)23(31,32)33)13(44-18(38)22(28,29)30)12(43-16)10-42-17(37)21(25,26)27/h5,7-8,12-16H,3-4,6,9-10H2,1-2H3/b7-5-/t12-,13-,14+,15-,16-/m1/s1

InChI Key

JNKMQSBZJOYRQZ-VLQFCQKHSA-N

Formula

C24H24F12O10

SMILES

CC(C)=CCCCC=CCOC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F

Molecular Weight¹

700.42

• 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°	-3156.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-3972.82	kJ/mol	Joback Calculated Property
ΔfusH°	80.75	kJ/mol	Joback Calculated Property
ΔvapH°	96.76	kJ/mol	Joback Calculated Property
log10WS	-6.80		Crippen Calculated Property
logPoct/wat	4.948		Crippen Calculated Property
McVol	392.300	ml/mol	McGowan Calculated Property
Pc	752.26	kPa	Joback Calculated Property
Inp	[1866.00; 1868.00]
Inp	1866.00		NIST
Inp	1868.00		NIST
Tboil	1090.44	K	Joback Calculated Property
Tc	1376.76	K	Joback Calculated Property
Tfus	680.74	K	Joback Calculated Property
Vc	1.577	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1394.34; 1428.39]	J/mol×K	[1090.44; 1376.76]
Cp,gas	1394.34	J/mol×K	1090.44	Joback Calculated Property
Cp,gas	1405.21	J/mol×K	1138.16	Joback Calculated Property
Cp,gas	1413.74	J/mol×K	1185.88	Joback Calculated Property
Cp,gas	1420.12	J/mol×K	1233.60	Joback Calculated Property
Cp,gas	1424.56	J/mol×K	1281.32	Joback Calculated Property
Cp,gas	1427.25	J/mol×K	1329.04	Joback Calculated Property
Cp,gas	1428.39	J/mol×K	1376.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to Nerol, Gly, TFA.

Sources

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

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