Chemical Properties of 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)- (CAS 25612-59-3)

InChI

InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m0/s1

InChI Key

ODADKLYLWWCHNB-NDZYPVAJSA-N

Formula

C27H40O2

SMILES

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

Molecular Weight¹

396.61

CAS

25612-59-3

Other Names

• Delta-Tocotrienol
• Tocotrienol, 8-methyl

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	59.12	kJ/mol	Joback Calculated Property
logPoct/wat	7.984		Crippen Calculated Property
McVol	355.510	ml/mol	McGowan Calculated Property
Inp	[2985.00; 3072.70]
Inp	3072.70		NIST
Inp	3072.70		NIST
Inp	2985.00		NIST
Inp	2985.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1215.39; 1394.38]	J/mol×K	[984.74; 1214.90]
Cp,gas	1215.39	J/mol×K	984.74	Joback Calculated Property
Cp,gas	1242.04	J/mol×K	1023.10	Joback Calculated Property
Cp,gas	1269.54	J/mol×K	1061.46	Joback Calculated Property
Cp,gas	1298.21	J/mol×K	1099.82	Joback Calculated Property
Cp,gas	1328.37	J/mol×K	1138.18	Joback Calculated Property
Cp,gas	1360.32	J/mol×K	1176.54	Joback Calculated Property
Cp,gas	1394.38	J/mol×K	1214.90	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.