Chemical Properties of 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)- (CAS 14101-61-2)

InChI

InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m0/s1

InChI Key

OTXNTMVVOOBZCV-UXRPBPJUSA-N

Formula

C28H42O2

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1

Molecular Weight¹

410.63

CAS

14101-61-2

Other Names

• Gamma-Tocotrienol
• (R)-2,7,8-Trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol

• 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	0.8670		Relay (1.0) Calculated Property
ΔfG°	285.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-479.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.32	kJ/mol	Joback Calculated Property
ΔvapH°	132.13	kJ/mol	Relay (1.0) Calculated Property
IE	7.06	eV	Relay (1.0) Calculated Property
log10WS	-6.77		Relay (1.0) Calculated Property
logPoct/wat	8.292		Crippen Calculated Property
McVol	369.600	ml/mol	McGowan Calculated Property
Pc	1034.57	kPa	Joback Calculated Property
Inp	[3170.90; 3170.90]
Inp	3170.90		NIST
Inp	3170.90		NIST
Tboil	685.12	K	Relay (1.0) Calculated Property
Tc	942.00	K	Relay (1.0) Calculated Property
Tfus	375.31	K	Relay (1.0) Calculated Property
Vc	1.296	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1283.49; 1474.89]	J/mol×K	[1012.60; 1244.99]
Cp,gas	1283.49	J/mol×K	1012.60	Joback Calculated Property
Cp,gas	1311.78	J/mol×K	1051.33	Joback Calculated Property
Cp,gas	1341.08	J/mol×K	1090.06	Joback Calculated Property
Cp,gas	1371.73	J/mol×K	1128.80	Joback Calculated Property
Cp,gas	1404.03	J/mol×K	1167.53	Joback Calculated Property
Cp,gas	1438.31	J/mol×K	1206.26	Joback Calculated Property
Cp,gas	1474.89	J/mol×K	1244.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-.

Sources

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

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