Chemical Properties of Phyllodihydroquinone, 2TMS

InChI

InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m0/s1

InChI Key

BUFJIHPUGZHTHL-JHBCSKSVSA-N

Formula

C31H48O2

SMILES

CC(=CCc1c(C)c(O)c2ccccc2c1O)CCCC(C)CCCC(C)CCCC(C)C

Molecular Weight¹

452.71

• 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°	165.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-541.54	kJ/mol	Joback Calculated Property
ΔfusH°	66.22	kJ/mol	Joback Calculated Property
ΔvapH°	114.74	kJ/mol	Joback Calculated Property
log10WS	-10.31		Crippen Calculated Property
logPoct/wat	9.487		Crippen Calculated Property
McVol	411.870	ml/mol	McGowan Calculated Property
Pc	935.77	kPa	Joback Calculated Property
Inp	[3487.00; 3487.00]
Inp	3487.00		NIST
Inp	3487.00		NIST
Tboil	1128.26	K	Joback Calculated Property
Tc	1382.99	K	Joback Calculated Property
Tfus	682.69	K	Joback Calculated Property
Vc	1.480	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1504.31; 1698.68]	J/mol×K	[1128.26; 1382.99]
Cp,gas	1504.31	J/mol×K	1128.26	Joback Calculated Property
Cp,gas	1533.31	J/mol×K	1170.71	Joback Calculated Property
Cp,gas	1563.22	J/mol×K	1213.17	Joback Calculated Property
Cp,gas	1594.37	J/mol×K	1255.62	Joback Calculated Property
Cp,gas	1627.11	J/mol×K	1298.08	Joback Calculated Property
Cp,gas	1661.77	J/mol×K	1340.53	Joback Calculated Property
Cp,gas	1698.68	J/mol×K	1382.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phyllodihydroquinone, 2TMS.

Sources

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

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